Vibrational Frequencies calculated at MP2/CEP-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' |
3285 |
3119 |
13.13 |
67.99 |
0.64 |
0.78 |
| 2 |
A' |
3149 |
2989 |
24.37 |
86.15 |
0.17 |
0.30 |
| 3 |
A' |
2150 |
2041 |
9.51 |
121.16 |
0.27 |
0.42 |
| 4 |
A' |
1661 |
1577 |
9.73 |
20.62 |
0.16 |
0.27 |
| 5 |
A' |
1506 |
1430 |
9.35 |
31.59 |
0.41 |
0.58 |
| 6 |
A' |
1229 |
1167 |
6.54 |
5.16 |
0.74 |
0.85 |
| 7 |
A' |
926 |
880 |
5.99 |
1.29 |
0.05 |
0.10 |
| 8 |
A' |
604 |
574 |
0.77 |
1.53 |
0.37 |
0.54 |
| 9 |
A' |
239 |
227 |
6.11 |
7.63 |
0.55 |
0.71 |
| 10 |
A" |
1084 |
1029 |
30.69 |
0.68 |
0.75 |
0.86 |
| 11 |
A" |
777 |
737 |
0.02 |
3.16 |
0.75 |
0.86 |
| 12 |
A" |
356 |
338 |
6.42 |
0.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8482.4 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8053.2 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.