Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
3422 |
3278 |
|
|
|
|
| 2 |
Ag |
2142 |
2052 |
|
|
|
|
| 3 |
Ag |
1180 |
1131 |
|
|
|
|
| 4 |
Ag |
922 |
883 |
|
|
|
|
| 5 |
Ag |
282 |
271 |
|
|
|
|
| 6 |
Au |
954 |
914 |
|
|
|
|
| 7 |
Au |
257 |
246 |
|
|
|
|
| 8 |
Bg |
669 |
640 |
|
|
|
|
| 9 |
Bu |
3422 |
3278 |
|
|
|
|
| 10 |
Bu |
1713 |
1641 |
|
|
|
|
| 11 |
Bu |
1157 |
1109 |
|
|
|
|
| 12 |
Bu |
287 |
275 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8202.9 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 7858.4 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.