But-3-ynylbenzene
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 | 446.26 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 456.18 | 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 | 110.96 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 144.22 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 169.46 | J mol-1 K-1 |
| Rotational | 123.99 | J mol-1 K-1 |
| Vibrational | 79.21 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 372.66 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 273.49 | kJ mol-1 |
Molecular Orbitals
- 1 -301.44 eV View
- 2 -300.95 eV View
- 3 -300.29 eV View
- 4 -300.04 eV View
- 5 -300.03 eV View
- 6 -299.97 eV View
- 7 -299.92 eV View
- 8 -299.91 eV View
- 9 -299.12 eV View
- 10 -298.67 eV View
- 11 -29.93 eV View
- 12 -28.32 eV View
- 13 -26.40 eV View
- 14 -25.91 eV View
- 15 -24.92 eV View
- 16 -22.72 eV View
- 17 -20.85 eV View
- 18 -20.02 eV View
- 19 -18.02 eV View
- 20 -17.65 eV View
- 21 -16.26 eV View
- 22 -16.03 eV View
- 23 -15.59 eV View
- 24 -15.16 eV View
- 25 -14.36 eV View
- 26 -13.67 eV View
- 27 -13.54 eV View
- 28 -13.22 eV View
- 29 -11.99 eV View
- 30 -11.56 eV View
- 31 -11.50 eV View
- 32 -8.88 eV View
- 33 -8.83 eV View
- 34 -7.59 eV View
- 35 -7.27 eV View
- 36 7.31 eV View
- 37 7.45 eV View
- 38 10.83 eV View
- 39 10.88 eV View
- 40 13.59 eV View
- 41 15.52 eV View
- 42 15.75 eV View
- 43 16.57 eV View
- 44 17.38 eV View
- 45 17.66 eV View
- 46 18.32 eV View
- 47 18.93 eV View
- 48 19.47 eV View
- 49 20.04 eV View
- 50 20.36 eV View
- 51 20.80 eV View
- 52 21.16 eV View
- 53 21.63 eV View
- 54 23.99 eV View
- 55 24.21 eV View
- 56 24.75 eV View
- 57 25.19 eV View
- 58 30.02 eV View
- 59 31.39 eV View
- 60 41.27 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 20.23 cm-1 View
- 2 59.35 cm-1 View
- 3 167.16 cm-1 View
- 4 216.64 cm-1 View
- 5 231.78 cm-1 View
- 6 354.66 cm-1 View
- 7 380.80 cm-1 View
- 8 389.19 cm-1 View
- 9 445.51 cm-1 View
- 10 544.28 cm-1 View
- 11 587.72 cm-1 View
- 12 629.44 cm-1 View
- 13 636.16 cm-1 View
- 14 755.74 cm-1 View
- 15 819.37 cm-1 View
- 16 845.88 cm-1 View
- 17 847.06 cm-1 View
- 18 857.40 cm-1 View
- 19 872.90 cm-1 View
- 20 929.17 cm-1 View
- 21 946.20 cm-1 View
- 22 975.64 cm-1 View
- 23 1006.55 cm-1 View
- 24 1025.01 cm-1 View
- 25 1031.02 cm-1 View
- 26 1055.31 cm-1 View
- 27 1093.18 cm-1 View
- 28 1108.09 cm-1 View
- 29 1118.90 cm-1 View
- 30 1123.18 cm-1 View
- 31 1153.40 cm-1 View
- 32 1162.96 cm-1 View
- 33 1223.64 cm-1 View
- 34 1252.06 cm-1 View
- 35 1317.02 cm-1 View
- 36 1339.93 cm-1 View
- 37 1375.00 cm-1 View
- 38 1380.86 cm-1 View
- 39 1409.90 cm-1 View
- 40 1541.92 cm-1 View
- 41 1604.16 cm-1 View
- 42 1780.03 cm-1 View
- 43 1800.65 cm-1 View
- 44 2323.94 cm-1 View
- 45 2936.41 cm-1 View
- 46 2939.01 cm-1 View
- 47 3011.39 cm-1 View
- 48 3016.52 cm-1 View
- 49 3041.55 cm-1 View
- 50 3052.12 cm-1 View
- 51 3059.95 cm-1 View
- 52 3067.36 cm-1 View
- 53 3080.05 cm-1 View
- 54 3359.96 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 11.96 | kJ mol-1 |
| Polar Solvation Energy | -8.92 | kJ mol-1 |
| Nonpolar Solvation Energy | 20.90 | kJ mol-1 |
| Surface Area | 137.76 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 0.49 | Debye |