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 |
Ag |
3218 |
3087 |
|
|
|
|
2 |
Ag |
1635 |
1568 |
|
|
|
|
3 |
Ag |
1561 |
1498 |
|
|
|
|
4 |
Au |
1323 |
1270 |
|
|
|
|
5 |
Bu |
3246 |
3114 |
|
|
|
|
6 |
Bu |
1359 |
1303 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6170.8 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 5919.7 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.