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 | 397.48 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 407.39 | 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 | 73.58 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 106.84 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.27 | J mol-1 K-1 |
| Rotational | 108.86 | J mol-1 K-1 |
| Vibrational | 58.67 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 329.80 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -87.54 | kJ mol-1 |
Molecular Orbitals
- 1 -416.31 eV View
- 2 -301.15 eV View
- 3 -300.40 eV View
- 4 -300.27 eV View
- 5 -300.06 eV View
- 6 -30.58 eV View
- 7 -27.72 eV View
- 8 -24.81 eV View
- 9 -22.29 eV View
- 10 -19.92 eV View
- 11 -16.82 eV View
- 12 -16.38 eV View
- 13 -15.40 eV View
- 14 -14.93 eV View
- 15 -13.70 eV View
- 16 -13.23 eV View
- 17 -12.80 eV View
- 18 -11.65 eV View
- 19 -11.53 eV View
- 20 -11.20 eV View
- 21 -8.57 eV View
- 22 15.73 eV View
- 23 15.92 eV View
- 24 17.35 eV View
- 25 17.39 eV View
- 26 18.29 eV View
- 27 18.53 eV View
- 28 19.12 eV View
- 29 19.73 eV View
- 30 20.29 eV View
- 31 20.85 eV View
- 32 21.09 eV View
- 33 21.48 eV View
- 34 22.11 eV View
- 35 22.42 eV View
- 36 23.28 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 93.55 cm-1 View
- 2 163.16 cm-1 View
- 3 204.25 cm-1 View
- 4 240.65 cm-1 View
- 5 356.15 cm-1 View
- 6 443.99 cm-1 View
- 7 496.59 cm-1 View
- 8 812.99 cm-1 View
- 9 868.72 cm-1 View
- 10 897.99 cm-1 View
- 11 945.84 cm-1 View
- 12 990.11 cm-1 View
- 13 1025.44 cm-1 View
- 14 1062.56 cm-1 View
- 15 1085.34 cm-1 View
- 16 1118.64 cm-1 View
- 17 1137.93 cm-1 View
- 18 1148.41 cm-1 View
- 19 1152.00 cm-1 View
- 20 1178.07 cm-1 View
- 21 1206.07 cm-1 View
- 22 1285.61 cm-1 View
- 23 1331.06 cm-1 View
- 24 1360.40 cm-1 View
- 25 1385.06 cm-1 View
- 26 1400.64 cm-1 View
- 27 1410.47 cm-1 View
- 28 1416.41 cm-1 View
- 29 1419.44 cm-1 View
- 30 1436.09 cm-1 View
- 31 1670.56 cm-1 View
- 32 2883.33 cm-1 View
- 33 2947.59 cm-1 View
- 34 2955.98 cm-1 View
- 35 2960.75 cm-1 View
- 36 3030.83 cm-1 View
- 37 3038.90 cm-1 View
- 38 3043.77 cm-1 View
- 39 3087.68 cm-1 View
- 40 3169.88 cm-1 View
- 41 3386.81 cm-1 View
- 42 3521.95 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 13.53 | kJ mol-1 |
| Polar Solvation Energy | -7.84 | kJ mol-1 |
| Nonpolar Solvation Energy | 21.36 | kJ mol-1 |
| Surface Area | 88.91 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 1.50 | Debye |