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 |
A' |
3603 |
3512 |
|
|
|
|
| 2 |
A' |
3455 |
3368 |
|
|
|
|
| 3 |
A' |
2912 |
2839 |
|
|
|
|
| 4 |
A' |
1687 |
1645 |
|
|
|
|
| 5 |
A' |
1427 |
1391 |
|
|
|
|
| 6 |
A' |
1402 |
1367 |
|
|
|
|
| 7 |
A' |
1066 |
1039 |
|
|
|
|
| 8 |
A" |
1158 |
1128 |
|
|
|
|
| 9 |
A" |
787 |
767 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8748.6 cm
-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 8528.1 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.