Butane-1,4-diol
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 | 380.16 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 390.08 | 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 | 82.73 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 115.99 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 164.87 | J mol-1 K-1 |
| Rotational | 112.48 | J mol-1 K-1 |
| Vibrational | 64.39 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 341.74 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -452.11 | kJ mol-1 |
Molecular Orbitals
- 1 -551.82 eV View
- 2 -549.76 eV View
- 3 -302.20 eV View
- 4 -301.27 eV View
- 5 -300.79 eV View
- 6 -300.47 eV View
- 7 -35.92 eV View
- 8 -34.36 eV View
- 9 -27.92 eV View
- 10 -24.93 eV View
- 11 -22.21 eV View
- 12 -20.37 eV View
- 13 -17.86 eV View
- 14 -16.66 eV View
- 15 -16.40 eV View
- 16 -15.23 eV View
- 17 -14.77 eV View
- 18 -14.30 eV View
- 19 -12.85 eV View
- 20 -12.46 eV View
- 21 -12.01 eV View
- 22 -11.50 eV View
- 23 -10.41 eV View
- 24 -9.65 eV View
- 25 -8.66 eV View
- 26 14.47 eV View
- 27 15.57 eV View
- 28 16.24 eV View
- 29 17.29 eV View
- 30 17.71 eV View
- 31 18.24 eV View
- 32 18.90 eV View
- 33 19.49 eV View
- 34 20.00 eV View
- 35 20.32 eV View
- 36 20.58 eV View
- 37 21.13 eV View
- 38 21.34 eV View
- 39 21.85 eV View
- 40 23.01 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 74.32 cm-1 View
- 2 123.39 cm-1 View
- 3 276.00 cm-1 View
- 4 316.13 cm-1 View
- 5 346.68 cm-1 View
- 6 371.81 cm-1 View
- 7 474.42 cm-1 View
- 8 514.80 cm-1 View
- 9 616.16 cm-1 View
- 10 839.43 cm-1 View
- 11 865.88 cm-1 View
- 12 909.71 cm-1 View
- 13 948.29 cm-1 View
- 14 983.36 cm-1 View
- 15 1028.27 cm-1 View
- 16 1059.83 cm-1 View
- 17 1078.22 cm-1 View
- 18 1104.12 cm-1 View
- 19 1127.58 cm-1 View
- 20 1145.46 cm-1 View
- 21 1152.86 cm-1 View
- 22 1157.19 cm-1 View
- 23 1272.71 cm-1 View
- 24 1283.71 cm-1 View
- 25 1336.75 cm-1 View
- 26 1350.13 cm-1 View
- 27 1367.34 cm-1 View
- 28 1384.16 cm-1 View
- 29 1398.44 cm-1 View
- 30 1406.20 cm-1 View
- 31 1412.08 cm-1 View
- 32 1425.09 cm-1 View
- 33 2917.00 cm-1 View
- 34 2929.11 cm-1 View
- 35 2952.30 cm-1 View
- 36 2958.75 cm-1 View
- 37 2974.16 cm-1 View
- 38 3022.68 cm-1 View
- 39 3031.07 cm-1 View
- 40 3037.84 cm-1 View
- 41 3842.93 cm-1 View
- 42 3902.58 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -4.12 | kJ mol-1 |
| Polar Solvation Energy | -18.95 | kJ mol-1 |
| Nonpolar Solvation Energy | 14.84 | kJ mol-1 |
| Surface Area | 94.72 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.15 | Debye |