{
  "co2": {
    "force_constants_Eh_per_bohr2": {
      "bond": 0.9479293471352459,
      "outer_atom_coupling": 0.08089186030719575
    },
    "hessian_Eh_per_bohr2": [
      [
        1.0288212074424417,
        -0.9479293471352459,
        -0.08089186030719575
      ],
      [
        -0.9479293471352459,
        1.8958586942704918,
        -0.9479293471352459
      ],
      [
        -0.08089186030719575,
        -0.9479293471352459,
        1.0288212074424417
      ]
    ],
    "limitations": [
      "bending modes and rotations are absent",
      "the force field is calibrated rather than predicted",
      "anharmonicity and Fermi resonance are absent",
      "activity labels are symmetry allowances, not intensities"
    ],
    "mass_weighted_hessian": [
      [
        3.528563032979764e-05,
        -3.7534815108936155e-05,
        -2.774359877927602e-06
      ],
      [
        -3.7534815108936155e-05,
        8.666916584190173e-05,
        -3.7534815108936155e-05
      ],
      [
        -2.774359877927602e-06,
        -3.7534815108936155e-05,
        3.528563032979764e-05
      ]
    ],
    "target_frequencies_cm-1": {
      "antisymmetric_stretch": 2396.0,
      "symmetric_stretch": 1354.0
    },
    "validation": {
      "analytic_frequency_max_error_cm-1": 9.094947017729282e-13,
      "checks": {
        "analytic_frequencies": true,
        "centre_of_mass_fixed": true,
        "definite_inversion_parity": true,
        "orthonormal_modes": true,
        "symmetric_matrix": true,
        "translation_invariance": true
      },
      "hessian_row_sum_max_Eh_per_bohr2": 0.0,
      "inversion_expectation_max_error": 2.220446049250313e-16,
      "mass_weighted_symmetry_error": 0.0,
      "orthonormality_error": 4.821527624472648e-16,
      "vibrational_centre_of_mass_residual_max": 1.4210854715202004e-13
    }
  },
  "constants": {
    "atomic_mass_unit_to_electron_mass": 1822.888486209,
    "bohr_to_angstrom": 0.529177210903,
    "hartree_to_wavenumber_cm-1": 219474.6313632,
    "isotopic_masses_u": {
      "C12": 12.0,
      "Cl35": 34.968852682,
      "H1": 1.00782503223,
      "O16": 15.99491461957
    }
  },
  "h35cl": {
    "dipole_surface": {
      "constant_offset_D": 0.0,
      "constant_offset_note": "Set to zero because a constant shift does not change off-diagonal transition moments between orthogonal vibrational eigenstates.",
      "derivatives_D_per_angstrom_power": {
        "1": 0.925,
        "2": 0.16,
        "3": -3.83,
        "4": -9.3
      }
    },
    "grid": {
      "points": 201,
      "q_max_bohr": 12.0,
      "q_min_bohr": -1.5,
      "spacing_bohr": 0.0674999999999999
    },
    "limitations": [
      "Morse parameters are fitted from spectroscopic constants",
      "one coordinate and one electronic surface are retained",
      "rotation, temperature, line shape, and isotope mixture are absent",
      "the dipole polynomial is local and intensities are relative proxies"
    ],
    "morse_parameters": {
      "dissociation_energy_Eh": 0.19292389708256136,
      "dissociation_energy_cm-1": 42341.90119334709,
      "range_parameter_per_bohr": 0.9270839487781172,
      "reduced_mass_electron_masses": 1785.6879612497532
    },
    "spectroscopic_constants_cm-1": {
      "omega_e": 2990.9463,
      "omega_e_x_e": 52.8186,
      "omega_e_y_e": 0.22437,
      "omega_e_z_e": -0.01218
    },
    "validation": {
      "checks": {
        "analytic_morse_fundamental": true,
        "analytic_morse_levels": true,
        "bound_state_count": true,
        "orthonormal_eigenvectors": true,
        "symmetric_hamiltonian": true
      },
      "eigenvector_orthonormality_error": 2.6645352591003757e-15,
      "expected_bound_states": 28,
      "fundamental_dvr_minus_exact_cm-1": 2.0463630789890885e-11,
      "hamiltonian_symmetry_error_Eh": 0.0,
      "last_convergence_row": {
        "fundamental_error_cm-1": 9.185896487906575e-11,
        "grid_points": 201,
        "max_abs_error_v0_to_v7_cm-1": 2.601154847070575e-10,
        "q_max_bohr": 12.0,
        "q_min_bohr": -1.5,
        "spacing_bohr": 0.0674999999999999
      },
      "max_abs_dvr_minus_exact_v0_to_v7_cm-1": 3.637978807091713e-11,
      "observed_eigenvalues_below_De": 28
    }
  },
  "license": "MIT",
  "outputs": [
    "vibrational-co2-normal-modes.csv",
    "vibrational-h35cl-potential.csv",
    "vibrational-h35cl-levels.csv",
    "vibrational-h35cl-transitions.csv",
    "vibrational-h35cl-convergence.csv",
    "vibrational-spectra-metadata.json"
  ],
  "provenance": {
    "h35cl_constants": {
      "source": "NIST Chemistry WebBook, hydrogen chloride",
      "url": "https://webbook.nist.gov/cgi/cbook.cgi?ID=C7647010&Mask=1000"
    },
    "hcl_dipole_derivatives": {
      "authors": "Kaiser",
      "comment_doi": "10.1063/1.3124083",
      "journal": "Journal of Chemical Physics 53, 1686 (1970)"
    },
    "sinc_dvr": {
      "authors": "Colbert and Miller",
      "doi": "10.1063/1.462100"
    }
  },
  "runtime": {
    "numpy": "2.3.5",
    "platform": "Windows-11-10.0.26200-SP0",
    "python": "3.12.13",
    "random_seed": null
  },
  "scope": {
    "claim": "verification and model-error benchmark, not an ab initio prediction",
    "co2": "calibrated one-dimensional stretch-only harmonic model",
    "h35cl": "spectroscopic Morse model solved by sinc DVR"
  }
}