Vibrational Frequencies calculated at CCSD(T)/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 |
3414 |
3328 |
|
|
|
|
| 2 |
Ag |
2049 |
1997 |
|
|
|
|
| 3 |
Ag |
1179 |
1150 |
|
|
|
|
| 4 |
Ag |
907 |
884 |
|
|
|
|
| 5 |
Ag |
300 |
293 |
|
|
|
|
| 6 |
Au |
942 |
918 |
|
|
|
|
| 7 |
Au |
244 |
238 |
|
|
|
|
| 8 |
Bg |
677 |
660 |
|
|
|
|
| 9 |
Bu |
3415 |
3329 |
|
|
|
|
| 10 |
Bu |
1697 |
1655 |
|
|
|
|
| 11 |
Bu |
1143 |
1114 |
|
|
|
|
| 12 |
Bu |
281 |
274 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8123.7 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 7919.0 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.