Property |
Experiment |
Calculated |
Comparison |
Energies Entropies |
Enthalpy 298.15K  |
|
|
|
Enthalpy 0K  |
|
|
|
Energy 0K |
|
325 |
|
Energy 298.15K |
|
312 |
|
Atomization Enthalpy 298.15K |
| 6 | |
Atomization Enthalpy 0K |
| 201 | |
Entropy (298.15K)  |
| 0 | |
Entropy at any temperature |
|
0 |
|
Integrated Heat Capacity  |
| 0 | |
Heat Capacity (Cp)  |
| 0 | |
Nuclear Repulsion Energy |
|
317 |
|
HOMO-LUMO Energies  |
|
320 |
|
Barriers to Internal Rotation  |
| 0 | |
Geometries |
Cartesians |
| 304 |
|
Internal Coordinates  |
| 303 | |
Products of moments of inertia  |
| 310 | |
Rotational Constants  |
| 318 | |
Point Group |
| 321 | |
Vibrations |
Vibrational Frequencies  |
| 319 | |
Vibrational Intensities |
| 244 | |
Zero-point energies |
| 319 | |
Vibrational scaling factors |
|
Anharmonic frequencies and constants |
|
|
|
Raman frequencies and intensities |
|
5 |
|
Electronic States |
Electronic states |
x |
0 |
|
Electrostatics |
Atom charges |
|
178 |
|
Dipole  |
| 199 | |
Quadrupole  |
| 194 | |
Polarizability  |
| 156 | |
Other results |
Spin |
|
5 |
|
Number of basis functions |
|
128 |
|
Conformations |
|
1 |
|