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 |
3337 |
3144 |
12.24 |
92.90 |
0.11 |
0.20 |
| 2 |
A1 |
1619 |
1525 |
0.57 |
12.92 |
0.75 |
0.86 |
| 3 |
A1 |
775 |
730 |
21.50 |
19.97 |
0.12 |
0.22 |
| 4 |
A1 |
312 |
294 |
0.86 |
6.19 |
0.55 |
0.71 |
| 5 |
A2 |
1315 |
1239 |
0.00 |
12.30 |
0.75 |
0.86 |
| 6 |
B1 |
3420 |
3222 |
0.44 |
63.92 |
0.75 |
0.86 |
| 7 |
B1 |
995 |
938 |
0.85 |
3.27 |
0.75 |
0.86 |
| 8 |
B2 |
1450 |
1367 |
73.46 |
1.92 |
0.75 |
0.86 |
| 9 |
B2 |
843 |
794 |
154.94 |
12.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7033.0 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6626.5 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.