Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
3425 |
3301 |
|
|
|
|
| 2 |
Ag |
2103 |
2027 |
|
|
|
|
| 3 |
Ag |
1172 |
1129 |
|
|
|
|
| 4 |
Ag |
921 |
888 |
|
|
|
|
| 5 |
Ag |
309 |
298 |
|
|
|
|
| 6 |
Au |
947 |
913 |
|
|
|
|
| 7 |
Au |
253 |
244 |
|
|
|
|
| 8 |
Bg |
674 |
650 |
|
|
|
|
| 9 |
Bu |
3424 |
3300 |
|
|
|
|
| 10 |
Bu |
1713 |
1651 |
|
|
|
|
| 11 |
Bu |
1141 |
1100 |
|
|
|
|
| 12 |
Bu |
280 |
270 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8181.5 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 7884.5 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.