Vibrational Frequencies calculated at HF/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 |
3825 |
3604 |
33.89 |
|
|
|
2 |
A |
1390 |
1309 |
0.28 |
|
|
|
3 |
A |
1024 |
964 |
16.96 |
|
|
|
4 |
A |
837 |
788 |
134.79 |
|
|
|
5 |
A |
572 |
539 |
0.62 |
|
|
|
6 |
B |
3820 |
3600 |
154.93 |
|
|
|
7 |
B |
2354 |
2218 |
905.96 |
|
|
|
8 |
B |
1015 |
956 |
551.70 |
|
|
|
9 |
B |
572 |
539 |
111.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7704.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7258.8 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.