But-2-yne
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 | 227.39 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 237.30 | 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 | 46.74 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 80.00 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 158.51 | J mol-1 K-1 |
| Rotational | 97.65 | J mol-1 K-1 |
| Vibrational | 42.63 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 298.78 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 124.42 | kJ mol-1 |
Molecular Orbitals
- 1 -301.13 eV View
- 2 -301.13 eV View
- 3 -298.73 eV View
- 4 -298.65 eV View
- 5 -27.48 eV View
- 6 -26.08 eV View
- 7 -23.28 eV View
- 8 -16.42 eV View
- 9 -15.21 eV View
- 10 -15.21 eV View
- 11 -14.70 eV View
- 12 -14.70 eV View
- 13 -14.64 eV View
- 14 -8.27 eV View
- 15 -8.27 eV View
- 16 10.79 eV View
- 17 10.79 eV View
- 18 16.92 eV View
- 19 18.97 eV View
- 20 18.97 eV View
- 21 19.57 eV View
- 22 19.63 eV View
- 23 20.52 eV View
- 24 20.52 eV View
- 25 22.10 eV View
- 26 41.81 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 68.71 cm-1 View
- 2 220.27 cm-1 View
- 3 220.46 cm-1 View
- 4 494.37 cm-1 View
- 5 494.84 cm-1 View
- 6 833.19 cm-1 View
- 7 964.85 cm-1 View
- 8 965.01 cm-1 View
- 9 986.22 cm-1 View
- 10 986.44 cm-1 View
- 11 1232.15 cm-1 View
- 12 1355.98 cm-1 View
- 13 1377.05 cm-1 View
- 14 1377.18 cm-1 View
- 15 1377.31 cm-1 View
- 16 1377.45 cm-1 View
- 17 1507.69 cm-1 View
- 18 2462.39 cm-1 View
- 19 3066.27 cm-1 View
- 20 3066.39 cm-1 View
- 21 3066.43 cm-1 View
- 22 3066.68 cm-1 View
- 23 3152.74 cm-1 View
- 24 3153.07 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 4.77 | kJ mol-1 |
| Polar Solvation Energy | -4.65 | kJ mol-1 |
| Nonpolar Solvation Energy | 9.40 | kJ mol-1 |
| Surface Area | 84.89 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.00 | Debye |