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 |
A1 |
3052 |
2928 |
|
|
|
|
2 |
A1 |
1768 |
1696 |
|
|
|
|
3 |
A1 |
1596 |
1531 |
|
|
|
|
4 |
B1 |
989 |
949 |
|
|
|
|
5 |
B2 |
3023 |
2900 |
|
|
|
|
6 |
B2 |
1334 |
1279 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5880.8 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 5641.5 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.