Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
3313 |
3114 |
6.12 |
|
|
|
| 2 |
A1 |
1804 |
1695 |
46.49 |
|
|
|
| 3 |
A1 |
1319 |
1240 |
29.60 |
|
|
|
| 4 |
A1 |
1043 |
980 |
49.09 |
|
|
|
| 5 |
A1 |
222 |
208 |
2.27 |
|
|
|
| 6 |
A2 |
869 |
817 |
0.00 |
|
|
|
| 7 |
A2 |
526 |
494 |
0.00 |
|
|
|
| 8 |
B1 |
811 |
762 |
30.00 |
|
|
|
| 9 |
B2 |
3287 |
3089 |
3.25 |
|
|
|
| 10 |
B2 |
1432 |
1346 |
34.34 |
|
|
|
| 11 |
B2 |
1188 |
1116 |
99.22 |
|
|
|
| 12 |
B2 |
785 |
738 |
24.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8298.6 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7799.9 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.