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 |
3377 |
3181 |
23.26 |
92.60 |
0.13 |
0.24 |
2 |
A1 |
2378 |
2240 |
917.38 |
1.02 |
0.54 |
0.70 |
3 |
A1 |
1567 |
1476 |
15.01 |
2.71 |
0.43 |
0.60 |
4 |
A1 |
1266 |
1193 |
4.64 |
32.77 |
0.30 |
0.46 |
5 |
B1 |
723 |
681 |
159.85 |
1.36 |
0.75 |
0.86 |
6 |
B1 |
622 |
586 |
32.73 |
5.61 |
0.75 |
0.86 |
7 |
B2 |
3478 |
3277 |
3.66 |
53.28 |
0.75 |
0.86 |
8 |
B2 |
1113 |
1048 |
11.22 |
0.03 |
0.75 |
0.86 |
9 |
B2 |
492 |
463 |
9.80 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7506.8 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7072.9 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.