Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVQZ
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' |
3465 |
3346 |
|
|
|
|
2 |
A' |
3169 |
3060 |
|
|
|
|
3 |
A' |
3068 |
2962 |
|
|
|
|
4 |
A' |
1687 |
1629 |
|
|
|
|
5 |
A' |
1489 |
1438 |
|
|
|
|
6 |
A' |
1384 |
1336 |
|
|
|
|
7 |
A' |
1075 |
1038 |
|
|
|
|
8 |
A" |
1165 |
1125 |
|
|
|
|
9 |
A" |
1087 |
1050 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8794.1 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 8491.6 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.