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 | 440.95 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 450.87 | 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 | 148.58 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 445.54 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -914.27 | 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 -303.08 eV View
- 7 -302.56 eV View
- 8 -302.52 eV View
- 9 -302.40 eV View
- 10 -302.02 eV View
- 11 -37.03 eV View
- 12 -36.29 eV View
- 13 -35.81 eV View
- 14 -35.64 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 -14.58 eV View
- 29 -13.81 eV View
- 30 -13.47 eV View
- 31 -13.08 eV View
- 32 -12.66 eV View
- 33 -12.00 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 14.09 eV View
- 44 15.34 eV View
- 45 15.87 eV View
- 46 16.00 eV View
- 47 17.10 eV View
- 48 17.32 eV View
- 49 17.74 eV View
- 50 17.93 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 32.53 cm-1 View
- 2 51.63 cm-1 View
- 3 74.28 cm-1 View
- 4 93.43 cm-1 View
- 5 179.28 cm-1 View
- 6 256.14 cm-1 View
- 7 286.29 cm-1 View
- 8 314.44 cm-1 View
- 9 324.58 cm-1 View
- 10 331.81 cm-1 View
- 11 361.93 cm-1 View
- 12 378.63 cm-1 View
- 13 392.08 cm-1 View
- 14 420.93 cm-1 View
- 15 450.69 cm-1 View
- 16 480.40 cm-1 View
- 17 568.61 cm-1 View
- 18 595.59 cm-1 View
- 19 735.30 cm-1 View
- 20 886.13 cm-1 View
- 21 902.96 cm-1 View
- 22 974.26 cm-1 View
- 23 1011.38 cm-1 View
- 24 1046.96 cm-1 View
- 25 1049.28 cm-1 View
- 26 1069.15 cm-1 View
- 27 1076.97 cm-1 View
- 28 1097.60 cm-1 View
- 29 1116.00 cm-1 View
- 30 1139.82 cm-1 View
- 31 1168.37 cm-1 View
- 32 1193.11 cm-1 View
- 33 1223.63 cm-1 View
- 34 1261.53 cm-1 View
- 35 1308.32 cm-1 View
- 36 1332.84 cm-1 View
- 37 1335.30 cm-1 View
- 38 1365.25 cm-1 View
- 39 1374.92 cm-1 View
- 40 1379.11 cm-1 View
- 41 1391.50 cm-1 View
- 42 1397.25 cm-1 View
- 43 1411.08 cm-1 View
- 44 1982.48 cm-1 View
- 45 2891.88 cm-1 View
- 46 2901.56 cm-1 View
- 47 2904.13 cm-1 View
- 48 2933.95 cm-1 View
- 49 2947.69 cm-1 View
- 50 3026.82 cm-1 View
- 51 3862.44 cm-1 View
- 52 3872.90 cm-1 View
- 53 3873.33 cm-1 View
- 54 3880.30 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -15.56 | kJ mol-1 |
| Polar Solvation Energy | -37.37 | kJ mol-1 |
| Nonpolar Solvation Energy | 21.78 | kJ mol-1 |
| Surface Area | 128.62 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.02 | Debye |