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' |
3859 |
3636 |
25.69 |
76.75 |
0.68 |
0.81 |
| 2 |
A' |
3738 |
3522 |
2.10 |
139.09 |
0.19 |
0.31 |
| 3 |
A' |
3121 |
2941 |
151.01 |
129.70 |
0.39 |
0.57 |
| 4 |
A' |
1867 |
1759 |
36.72 |
12.40 |
0.53 |
0.69 |
| 5 |
A' |
1530 |
1442 |
15.13 |
7.26 |
0.34 |
0.51 |
| 6 |
A' |
1514 |
1426 |
49.74 |
8.54 |
0.52 |
0.68 |
| 7 |
A' |
1160 |
1093 |
20.45 |
4.37 |
0.69 |
0.81 |
| 8 |
A" |
1221 |
1151 |
9.88 |
1.27 |
0.75 |
0.86 |
| 9 |
A" |
807 |
760 |
253.37 |
0.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9408.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8864.7 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.