precomputed/formaldehyde__ir.json

{
  "ok": true,
  "cached": true,
  "query": "Compute the IR spectrum of formaldehyde using the TBLite calculator.",
  "molecule": "formaldehyde",
  "formula": "CH2O",
  "smiles": "C=O",
  "resolved": "formaldehyde",
  "calculator": "TBLite",
  "task": "ir",
  "intent": {
    "task_type": "ir",
    "required_output": "ir_spectrum",
    "calculator": "TBLite",
    "target_molecules": [
      "formaldehyde"
    ]
  },
  "structure": {
    "atoms": [
      {
        "el": "C",
        "x": -0.0333,
        "y": 0.0058,
        "z": 0.0002
      },
      {
        "el": "O",
        "x": 1.1679,
        "y": -0.2043,
        "z": -0.0078
      },
      {
        "el": "H",
        "x": -0.7291,
        "y": -0.8258,
        "z": 0.0108
      },
      {
        "el": "H",
        "x": -0.4055,
        "y": 1.0243,
        "z": -0.0032
      }
    ],
    "natoms": 4
  },
  "steps": [
    {
      "tool": "molecule_name_to_smiles",
      "status": "success",
      "summary": "formaldehyde → SMILES C=O · CH2O (PubChem)",
      "detail": {
        "name": "formaldehyde",
        "resolved": "formaldehyde",
        "smiles": "C=O",
        "formula": "CH2O",
        "cid": 712,
        "source": "PubChem"
      }
    },
    {
      "tool": "smiles_to_coordinate_file",
      "status": "success",
      "summary": "built 3D structure · 4 atoms",
      "detail": {
        "smiles": "C=O",
        "natoms": 4
      }
    },
    {
      "tool": "run_ase",
      "status": "success",
      "summary": "vibrational + IR analysis success",
      "detail": {
        "driver": "ir",
        "calculator": "TBLite",
        "method": "GFN2-xTB"
      }
    }
  ],
  "result": {
    "kind": "ir",
    "frequencies": [
      {
        "cm1": -3.2,
        "imaginary": true
      },
      {
        "cm1": -0.5,
        "imaginary": true
      },
      {
        "cm1": -0.1,
        "imaginary": true
      },
      {
        "cm1": 1.3,
        "imaginary": false
      },
      {
        "cm1": 18.6,
        "imaginary": false
      },
      {
        "cm1": 22.2,
        "imaginary": false
      },
      {
        "cm1": 1086.0,
        "imaginary": false
      },
      {
        "cm1": 1202.6,
        "imaginary": false
      },
      {
        "cm1": 1488.9,
        "imaginary": false
      },
      {
        "cm1": 1806.3,
        "imaginary": false
      },
      {
        "cm1": 2792.2,
        "imaginary": false
      },
      {
        "cm1": 2838.3,
        "imaginary": false
      }
    ],
    "ir": {
      "modes": [
        {
          "cm1": 1.3,
          "intensity": 0.0518
        },
        {
          "cm1": 18.6,
          "intensity": 0.3885
        },
        {
          "cm1": 22.2,
          "intensity": 0.0355
        },
        {
          "cm1": 1086.0,
          "intensity": 0.0314
        },
        {
          "cm1": 1202.6,
          "intensity": 0.6199
        },
        {
          "cm1": 1488.9,
          "intensity": 0.0012
        },
        {
          "cm1": 1806.3,
          "intensity": 3.573
        },
        {
          "cm1": 2792.2,
          "intensity": 2.7756
        },
        {
          "cm1": 2838.3,
          "intensity": 1.6879
        }
      ]
    }
  },
  "verified": true
}