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 |
3269 |
3080 |
58.38 |
|
|
|
2 |
A |
3250 |
3063 |
41.25 |
|
|
|
3 |
A |
3184 |
3000 |
14.34 |
|
|
|
4 |
A |
1666 |
1570 |
5.63 |
|
|
|
5 |
A |
1594 |
1501 |
8.36 |
|
|
|
6 |
A |
1583 |
1492 |
3.81 |
|
|
|
7 |
A |
1213 |
1143 |
21.01 |
|
|
|
8 |
A |
1109 |
1045 |
14.85 |
|
|
|
9 |
A |
821 |
773 |
55.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8844.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8333.1 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.