Vibrational Frequencies calculated at CID/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' |
3309 |
3056 |
1.58 |
|
|
|
2 |
A' |
1401 |
1294 |
24.26 |
|
|
|
3 |
A' |
1187 |
1097 |
168.26 |
|
|
|
4 |
A' |
650 |
601 |
24.09 |
|
|
|
5 |
A' |
370 |
342 |
0.46 |
|
|
|
6 |
A' |
185 |
171 |
0.02 |
|
|
|
7 |
A" |
1275 |
1178 |
99.43 |
|
|
|
8 |
A" |
754 |
697 |
173.67 |
|
|
|
9 |
A" |
310 |
287 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4721.3 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4361.1 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.