But-2-ynedinitrile
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 | 444.67 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 454.59 | 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 | 93.83 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 127.09 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 164.60 | J mol-1 K-1 |
| Rotational | 113.64 | J mol-1 K-1 |
| Vibrational | 90.84 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 369.08 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -61.43 | kJ mol-1 |
Molecular Orbitals
- 1 -416.33 eV View
- 2 -416.33 eV View
- 3 -301.21 eV View
- 4 -301.21 eV View
- 5 -300.47 eV View
- 6 -300.46 eV View
- 7 -30.67 eV View
- 8 -30.50 eV View
- 9 -27.44 eV View
- 10 -24.25 eV View
- 11 -21.38 eV View
- 12 -20.66 eV View
- 13 -17.09 eV View
- 14 -16.52 eV View
- 15 -16.41 eV View
- 16 -15.12 eV View
- 17 -14.70 eV View
- 18 -14.26 eV View
- 19 -13.03 eV View
- 20 -12.89 eV View
- 21 -12.05 eV View
- 22 -11.68 eV View
- 23 -11.26 eV View
- 24 -8.65 eV View
- 25 -8.60 eV View
- 26 15.45 eV View
- 27 15.65 eV View
- 28 17.06 eV View
- 29 17.07 eV View
- 30 17.67 eV View
- 31 18.29 eV View
- 32 19.08 eV View
- 33 19.15 eV View
- 34 19.29 eV View
- 35 20.15 eV View
- 36 20.52 eV View
- 37 20.52 eV View
- 38 21.20 eV View
- 39 21.46 eV View
- 40 21.64 eV View
- 41 22.11 eV View
- 42 22.29 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 67.62 cm-1 View
- 2 95.97 cm-1 View
- 3 119.00 cm-1 View
- 4 165.96 cm-1 View
- 5 214.36 cm-1 View
- 6 217.64 cm-1 View
- 7 349.08 cm-1 View
- 8 400.93 cm-1 View
- 9 525.35 cm-1 View
- 10 762.53 cm-1 View
- 11 810.49 cm-1 View
- 12 896.50 cm-1 View
- 13 976.71 cm-1 View
- 14 1007.03 cm-1 View
- 15 1019.04 cm-1 View
- 16 1028.05 cm-1 View
- 17 1081.81 cm-1 View
- 18 1111.51 cm-1 View
- 19 1131.89 cm-1 View
- 20 1139.15 cm-1 View
- 21 1147.42 cm-1 View
- 22 1157.61 cm-1 View
- 23 1168.02 cm-1 View
- 24 1170.74 cm-1 View
- 25 1178.16 cm-1 View
- 26 1196.66 cm-1 View
- 27 1240.64 cm-1 View
- 28 1295.00 cm-1 View
- 29 1368.29 cm-1 View
- 30 1376.82 cm-1 View
- 31 1379.53 cm-1 View
- 32 1401.37 cm-1 View
- 33 1416.58 cm-1 View
- 34 1422.96 cm-1 View
- 35 1670.78 cm-1 View
- 36 1671.09 cm-1 View
- 37 2905.02 cm-1 View
- 38 2905.81 cm-1 View
- 39 2943.89 cm-1 View
- 40 2955.96 cm-1 View
- 41 2988.64 cm-1 View
- 42 2988.69 cm-1 View
- 43 3028.20 cm-1 View
- 44 3030.59 cm-1 View
- 45 3387.71 cm-1 View
- 46 3387.71 cm-1 View
- 47 3522.95 cm-1 View
- 48 3522.99 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | 7.35 | kJ mol-1 |
| Polar Solvation Energy | -17.20 | kJ mol-1 |
| Nonpolar Solvation Energy | 24.54 | kJ mol-1 |
| Surface Area | 101.51 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.58 | Debye |