Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
3183 |
3020 |
0.00 |
271.03 |
0.06 |
0.12 |
| 2 |
A1 |
1488 |
1411 |
0.00 |
23.98 |
0.66 |
0.80 |
| 3 |
A1 |
1095 |
1039 |
0.00 |
28.96 |
0.29 |
0.44 |
| 4 |
B1 |
898 |
852 |
0.00 |
8.48 |
0.75 |
0.86 |
| 5 |
B2 |
3184 |
3020 |
0.77 |
57.68 |
0.75 |
0.86 |
| 6 |
B2 |
2048 |
1943 |
35.36 |
0.00 |
0.75 |
0.86 |
| 7 |
B2 |
1437 |
1363 |
2.75 |
0.00 |
0.75 |
0.86 |
| 8 |
E |
3275 |
3107 |
0.85 |
93.67 |
0.75 |
0.86 |
| 8 |
E |
3275 |
3107 |
0.85 |
93.67 |
0.75 |
0.86 |
| 9 |
E |
1016 |
963 |
0.72 |
0.09 |
0.75 |
0.86 |
| 9 |
E |
1016 |
963 |
0.72 |
0.09 |
0.75 |
0.86 |
| 10 |
E |
851 |
807 |
56.34 |
0.15 |
0.75 |
0.86 |
| 10 |
E |
851 |
807 |
56.34 |
0.15 |
0.75 |
0.86 |
| 11 |
E |
362 |
344 |
5.65 |
1.66 |
0.75 |
0.86 |
| 11 |
E |
362 |
344 |
5.65 |
1.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12170.2 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 11544.7 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.