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 |
A' |
3874 |
3711 |
|
|
|
|
| 2 |
A' |
3473 |
3327 |
|
|
|
|
| 3 |
A' |
1677 |
1606 |
|
|
|
|
| 4 |
A' |
1422 |
1362 |
|
|
|
|
| 5 |
A' |
1170 |
1121 |
|
|
|
|
| 6 |
A' |
939 |
900 |
|
|
|
|
| 7 |
A" |
3554 |
3404 |
|
|
|
|
| 8 |
A" |
1336 |
1280 |
|
|
|
|
| 9 |
A" |
412 |
395 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8928.0 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 8553.0 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.