Vibrational Frequencies calculated at MP2/6-31G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3252 |
3045 |
24.23 |
158.15 |
0.12 |
0.21 |
| 2 |
A1 |
1852 |
1735 |
284.97 |
0.28 |
0.16 |
0.27 |
| 3 |
A1 |
1435 |
1344 |
0.28 |
14.98 |
0.58 |
0.73 |
| 4 |
A1 |
877 |
821 |
5.05 |
27.60 |
0.28 |
0.44 |
| 5 |
B1 |
697 |
653 |
89.48 |
0.28 |
0.75 |
0.86 |
| 6 |
B1 |
409 |
383 |
1.03 |
1.05 |
0.75 |
0.86 |
| 7 |
B2 |
3353 |
3140 |
2.55 |
98.75 |
0.75 |
0.86 |
| 8 |
B2 |
969 |
907 |
0.01 |
0.36 |
0.75 |
0.86 |
| 9 |
B2 |
355 |
333 |
1.77 |
0.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6599.5 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 6180.4 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.