Vibrational Frequencies calculated at MP2/6-311G**
| 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' |
3252 |
3090 |
5.58 |
78.87 |
0.59 |
0.74 |
| 2 |
A' |
3122 |
2966 |
13.55 |
92.31 |
0.14 |
0.25 |
| 3 |
A' |
2179 |
2071 |
5.72 |
109.27 |
0.28 |
0.44 |
| 4 |
A' |
1670 |
1587 |
10.30 |
19.70 |
0.19 |
0.31 |
| 5 |
A' |
1511 |
1436 |
10.64 |
24.38 |
0.42 |
0.60 |
| 6 |
A' |
1236 |
1175 |
8.58 |
2.91 |
0.74 |
0.85 |
| 7 |
A' |
943 |
896 |
5.94 |
0.96 |
0.02 |
0.04 |
| 8 |
A' |
615 |
585 |
2.25 |
1.42 |
0.31 |
0.48 |
| 9 |
A' |
246 |
234 |
5.50 |
7.20 |
0.56 |
0.72 |
| 10 |
A" |
1089 |
1035 |
20.22 |
0.12 |
0.75 |
0.86 |
| 11 |
A" |
781 |
742 |
0.62 |
4.76 |
0.75 |
0.86 |
| 12 |
A" |
361 |
343 |
8.21 |
0.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8502.4 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8079.0 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.