Vibrational Frequencies calculated at CID/3-21G*
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 |
3554 |
3307 |
12.35 |
|
|
|
2 |
A |
2727 |
2538 |
38.68 |
|
|
|
3 |
A |
1296 |
1206 |
45.30 |
|
|
|
4 |
A |
1050 |
977 |
7.37 |
|
|
|
5 |
A |
774 |
721 |
25.90 |
|
|
|
6 |
A |
521 |
485 |
110.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4961.6 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4616.8 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.