Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
3632 |
3425 |
22.29 |
82.24 |
0.62 |
0.77 |
| 2 |
A' |
3475 |
3277 |
0.80 |
190.98 |
0.23 |
0.38 |
| 3 |
A' |
2996 |
2825 |
129.99 |
116.42 |
0.42 |
0.59 |
| 4 |
A' |
1746 |
1646 |
15.55 |
15.90 |
0.48 |
0.65 |
| 5 |
A' |
1475 |
1391 |
13.08 |
14.34 |
0.36 |
0.53 |
| 6 |
A' |
1438 |
1356 |
20.14 |
8.20 |
0.51 |
0.67 |
| 7 |
A' |
1093 |
1030 |
21.40 |
6.73 |
0.60 |
0.75 |
| 8 |
A" |
1196 |
1128 |
11.13 |
1.27 |
0.75 |
0.86 |
| 9 |
A" |
828 |
781 |
213.58 |
0.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8938.8 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 8429.3 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.