Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
|
|
|
Enthalpy 0K  |
|
|
|
Energy 0K |
|
242 |
|
Energy 298.15K |
|
112 |
|
Atomization Enthalpy 298.15K |
| 37 | |
Atomization Enthalpy 0K |
| 85 | |
Entropy (298.15K)  |
| 50 | |
Entropy at any temperature |
|
50 |
|
Integrated Heat Capacity  |
| 50 | |
Heat Capacity (Cp)  |
| 50 | |
Nuclear Repulsion Energy |
|
226 |
|
HOMO-LUMO Energies  |
|
229 |
|
Barriers to Internal Rotation  |
| 0 | |
Geometries |
Cartesians |
| 220 |
|
Internal Coordinates  |
| 219 | |
Products of moments of inertia  |
| 108 | |
Rotational Constants  |
| 110 | |
Point Group |
| 230 | |
Vibrations |
Vibrational Frequencies  |
| 227 | |
Vibrational Intensities |
| 229 | |
Zero-point energies |
| 227 | |
Vibrational scaling factors |
|
Anharmonic frequencies and constants |
|
|
|
Raman frequencies and intensities |
|
5 |
|
Electronic States |
Electronic states |
x |
0 |
|
Electrostatics |
Atom charges |
|
134 |
|
Dipole  |
| 154 | |
Quadrupole  |
| 150 | |
Polarizability  |
| 156 | |
Other results |
Spin |
|
0 |
|
Number of basis functions |
|
37 |
|
Conformations |
|
1 |
|