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 |
A1 |
3302 |
3111 |
27.75 |
|
|
|
2 |
A1 |
1657 |
1562 |
9.19 |
|
|
|
3 |
A1 |
1180 |
1112 |
38.56 |
|
|
|
4 |
B1 |
1158 |
1091 |
46.91 |
|
|
|
5 |
B2 |
3391 |
3195 |
5.63 |
|
|
|
6 |
B2 |
1098 |
1035 |
3.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5893.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5552.4 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.