Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3084 |
2968 |
|
|
|
|
| 2 |
A1 |
1509 |
1453 |
|
|
|
|
| 3 |
A1 |
1089 |
1048 |
|
|
|
|
| 4 |
A1 |
508 |
489 |
|
|
|
|
| 5 |
A2 |
1251 |
1204 |
|
|
|
|
| 6 |
B1 |
3168 |
3049 |
|
|
|
|
| 7 |
B1 |
1163 |
1119 |
|
|
|
|
| 8 |
B2 |
1436 |
1382 |
|
|
|
|
| 9 |
B2 |
1073 |
1033 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7140.5 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 6872.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.