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' |
3550 |
3279 |
3.65 |
|
|
|
2 |
A' |
1710 |
1579 |
27.52 |
|
|
|
3 |
A' |
1158 |
1070 |
83.56 |
|
|
|
4 |
A' |
747 |
690 |
3.71 |
|
|
|
5 |
A" |
3655 |
3376 |
8.22 |
|
|
|
6 |
A" |
1270 |
1173 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6044.9 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5583.6 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.