Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
x |
|
|
Enthalpy 0K  |
x |
|
|
Energy 0K |
|
304 |
|
Energy 298.15K |
|
250 |
|
Atomization Enthalpy 298.15K |
x | 194 | x |
Atomization Enthalpy 0K |
x | 192 | x |
Entropy (298.15K)  |
x | 177 | x |
Entropy at any temperature |
|
177 |
|
Integrated Heat Capacity  |
x | 177 | x |
Heat Capacity (Cp)  |
x | 177 | x |
Nuclear Repulsion Energy |
|
271 |
|
HOMO-LUMO Energies  |
|
274 |
|
Barriers to Internal Rotation  |
x | 675 | x |
Geometries |
Cartesians |
x | 253 |
|
Internal Coordinates  |
x | 250 | x |
Products of moments of inertia  |
| 267 | |
Rotational Constants  |
| 274 | |
Point Group |
| 284 | |
Vibrations |
Vibrational Frequencies  |
fun. | 272 | x |
Vibrational Intensities |
| 267 | |
Zero-point energies |
x | 272 | x |
Vibrational scaling factors |
x |
Anharmonic frequencies and constants |
|
|
|
Raman frequencies and intensities |
|
5 |
|
Electronic States |
Electronic states |
x |
0 |
|
Electrostatics |
Atom charges |
|
226 |
|
Dipole  |
x | 238 | x |
Quadrupole  |
| 230 | |
Polarizability  |
| 238 | |
Other results |
Spin |
|
0 |
|
Number of basis functions |
|
8 |
|
Conformations |
|
3 |
x |