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' |
3149 |
2993 |
14.38 |
98.57 |
0.10 |
0.18 |
| 2 |
A' |
1535 |
1459 |
0.18 |
10.14 |
0.70 |
0.83 |
| 3 |
A' |
1360 |
1292 |
88.73 |
2.84 |
0.35 |
0.52 |
| 4 |
A' |
1105 |
1050 |
197.92 |
3.78 |
0.70 |
0.83 |
| 5 |
A' |
583 |
554 |
45.42 |
23.37 |
0.29 |
0.45 |
| 6 |
A' |
275 |
261 |
0.33 |
5.61 |
0.43 |
0.60 |
| 7 |
A" |
3240 |
3079 |
4.44 |
58.62 |
0.75 |
0.86 |
| 8 |
A" |
1284 |
1220 |
3.19 |
6.51 |
0.75 |
0.86 |
| 9 |
A" |
906 |
861 |
0.82 |
3.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6718.6 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6384.7 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.