Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
3119 |
3026 |
|
|
|
|
| 2 |
A1 |
1442 |
1399 |
|
|
|
|
| 3 |
A1 |
707 |
686 |
|
|
|
|
| 4 |
A1 |
283 |
275 |
|
|
|
|
| 5 |
A2 |
1166 |
1131 |
|
|
|
|
| 6 |
B1 |
3204 |
3108 |
|
|
|
|
| 7 |
B1 |
894 |
867 |
|
|
|
|
| 8 |
B2 |
1272 |
1234 |
|
|
|
|
| 9 |
B2 |
752 |
730 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6419.7 cm
-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 6227.8 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.