Vibrational Frequencies calculated at QCISD(T)/6-31G*
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' |
3738 |
3586 |
|
|
|
|
2 |
A' |
3402 |
3263 |
|
|
|
|
3 |
A' |
1713 |
1643 |
|
|
|
|
4 |
A' |
1450 |
1391 |
|
|
|
|
5 |
A' |
1207 |
1158 |
|
|
|
|
6 |
A' |
922 |
885 |
|
|
|
|
7 |
A" |
3499 |
3357 |
|
|
|
|
8 |
A" |
1340 |
1285 |
|
|
|
|
9 |
A" |
402 |
385 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8836.0 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 8476.3 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.