Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
|
|
|
Enthalpy 0K  |
|
|
|
Energy 0K |
|
272 |
|
Energy 298.15K |
|
261 |
|
Atomization Enthalpy 298.15K |
| 2 | |
Atomization Enthalpy 0K |
| 205 | |
Entropy (298.15K)  |
| 0 | |
Entropy at any temperature |
|
0 |
|
Integrated Heat Capacity  |
| 0 | |
Heat Capacity (Cp)  |
| 0 | |
Nuclear Repulsion Energy |
|
260 |
|
HOMO-LUMO Energies  |
|
263 |
|
Barriers to Internal Rotation  |
| 0 | |
Geometries |
Cartesians |
| 262 |
|
Internal Coordinates  |
| 261 | |
Products of moments of inertia  |
| 259 | |
Rotational Constants  |
| 263 | |
Point Group |
| 264 | |
Vibrations |
Vibrational Frequencies  |
| 261 | |
Vibrational Intensities |
| 273 | |
Zero-point energies |
| 261 | |
Vibrational scaling factors |
|
Anharmonic frequencies and constants |
|
|
|
Raman frequencies and intensities |
|
5 |
|
Electronic States |
Electronic states |
x |
0 |
|
Electrostatics |
Atom charges |
|
152 |
|
Dipole  |
| 174 | |
Quadrupole  |
| 169 | |
Polarizability  |
| 177 | |
Other results |
Spin |
|
9 |
|
Number of basis functions |
|
46 |
|
Conformations |
|
1 |
|