Vibrational Frequencies calculated at MP2/6-31G(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 |
3236 |
3056 |
5.27 |
|
|
|
| 2 |
A1 |
1662 |
1570 |
56.51 |
|
|
|
| 3 |
A1 |
1416 |
1337 |
0.00 |
|
|
|
| 4 |
A1 |
625 |
590 |
13.03 |
|
|
|
| 5 |
A1 |
304 |
287 |
0.08 |
|
|
|
| 6 |
A2 |
714 |
675 |
0.00 |
|
|
|
| 7 |
B1 |
894 |
844 |
43.97 |
|
|
|
| 8 |
B1 |
477 |
450 |
2.32 |
|
|
|
| 9 |
B2 |
3349 |
3163 |
1.54 |
|
|
|
| 10 |
B2 |
1119 |
1057 |
101.79 |
|
|
|
| 11 |
B2 |
829 |
783 |
72.28 |
|
|
|
| 12 |
B2 |
376 |
355 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7500.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7084.3 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.