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 |
3267 |
3078 |
33.40 |
113.56 |
0.01 |
0.03 |
2 |
A1 |
1539 |
1450 |
30.07 |
1.77 |
0.56 |
0.72 |
3 |
A1 |
784 |
739 |
47.01 |
23.91 |
0.33 |
0.50 |
4 |
E |
3370 |
3175 |
9.90 |
66.88 |
0.75 |
0.86 |
4 |
E |
3370 |
3175 |
9.90 |
66.88 |
0.75 |
0.86 |
5 |
E |
1629 |
1535 |
4.76 |
16.58 |
0.75 |
0.86 |
5 |
E |
1629 |
1535 |
4.76 |
16.58 |
0.75 |
0.86 |
6 |
E |
1139 |
1073 |
2.35 |
7.07 |
0.75 |
0.86 |
6 |
E |
1139 |
1073 |
2.35 |
7.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8932.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8416.5 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.