Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 440.96 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 450.88 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 147.89 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 181.14 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 171.24 | J mol-1 K-1 |
| Rotational | 125.72 | J mol-1 K-1 |
| Vibrational | 148.73 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 445.69 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -914.28 | kJ mol-1 |
Molecular Orbitals
- 1 -552.69 eV View
- 2 -551.74 eV View
- 3 -551.64 eV View
- 4 -551.48 eV View
- 5 -551.17 eV View
- 6 -303.09 eV View
- 7 -302.56 eV View
- 8 -302.52 eV View
- 9 -302.40 eV View
- 10 -302.02 eV View
- 11 -37.04 eV View
- 12 -36.29 eV View
- 13 -35.81 eV View
- 14 -35.65 eV View
- 15 -35.20 eV View
- 16 -27.10 eV View
- 17 -25.70 eV View
- 18 -23.16 eV View
- 19 -21.64 eV View
- 20 -20.35 eV View
- 21 -18.32 eV View
- 22 -17.70 eV View
- 23 -17.20 eV View
- 24 -17.01 eV View
- 25 -16.16 eV View
- 26 -15.77 eV View
- 27 -15.06 eV View
- 28 -14.57 eV View
- 29 -13.81 eV View
- 30 -13.47 eV View
- 31 -13.08 eV View
- 32 -12.66 eV View
- 33 -11.99 eV View
- 34 -11.75 eV View
- 35 -11.56 eV View
- 36 -10.76 eV View
- 37 -10.38 eV View
- 38 -9.95 eV View
- 39 -9.39 eV View
- 40 -8.42 eV View
- 41 7.44 eV View
- 42 13.27 eV View
- 43 14.08 eV View
- 44 15.34 eV View
- 45 15.88 eV View
- 46 16.00 eV View
- 47 17.10 eV View
- 48 17.32 eV View
- 49 17.74 eV View
- 50 17.92 eV View
- 51 18.38 eV View
- 52 18.59 eV View
- 53 19.05 eV View
- 54 19.63 eV View
- 55 19.89 eV View
- 56 20.75 eV View
- 57 21.37 eV View
- 58 21.66 eV View
- 59 22.12 eV View
- 60 26.28 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 32.20 cm-1 View
- 2 51.74 cm-1 View
- 3 73.85 cm-1 View
- 4 93.42 cm-1 View
- 5 178.64 cm-1 View
- 6 256.08 cm-1 View
- 7 285.42 cm-1 View
- 8 313.42 cm-1 View
- 9 324.66 cm-1 View
- 10 330.63 cm-1 View
- 11 363.34 cm-1 View
- 12 378.02 cm-1 View
- 13 394.55 cm-1 View
- 14 421.79 cm-1 View
- 15 450.60 cm-1 View
- 16 480.37 cm-1 View
- 17 568.17 cm-1 View
- 18 595.51 cm-1 View
- 19 735.91 cm-1 View
- 20 886.21 cm-1 View
- 21 902.85 cm-1 View
- 22 973.29 cm-1 View
- 23 1011.21 cm-1 View
- 24 1046.97 cm-1 View
- 25 1049.22 cm-1 View
- 26 1069.10 cm-1 View
- 27 1077.12 cm-1 View
- 28 1097.54 cm-1 View
- 29 1115.81 cm-1 View
- 30 1139.83 cm-1 View
- 31 1168.57 cm-1 View
- 32 1193.00 cm-1 View
- 33 1223.48 cm-1 View
- 34 1261.65 cm-1 View
- 35 1308.25 cm-1 View
- 36 1332.80 cm-1 View
- 37 1335.26 cm-1 View
- 38 1365.24 cm-1 View
- 39 1374.91 cm-1 View
- 40 1379.11 cm-1 View
- 41 1391.42 cm-1 View
- 42 1397.16 cm-1 View
- 43 1410.90 cm-1 View
- 44 1982.81 cm-1 View
- 45 2891.60 cm-1 View
- 46 2901.21 cm-1 View
- 47 2903.97 cm-1 View
- 48 2934.57 cm-1 View
- 49 2948.56 cm-1 View
- 50 3027.22 cm-1 View
- 51 3862.71 cm-1 View
- 52 3873.11 cm-1 View
- 53 3873.94 cm-1 View
- 54 3880.14 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -14.92 | kJ mol-1 |
| Polar Solvation Energy | -37.31 | kJ mol-1 |
| Nonpolar Solvation Energy | 22.40 | kJ mol-1 |
| Surface Area | 125.43 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.04 | Debye |