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 |
3216 |
3038 |
20.79 |
|
|
|
| 2 |
A1 |
2904 |
2743 |
12.10 |
|
|
|
| 3 |
A1 |
1508 |
1424 |
43.93 |
|
|
|
| 4 |
A1 |
1285 |
1214 |
5.22 |
|
|
|
| 5 |
B1 |
740 |
698 |
53.35 |
|
|
|
| 6 |
B1 |
642 |
606 |
18.73 |
|
|
|
| 7 |
B2 |
3298 |
3115 |
4.53 |
|
|
|
| 8 |
B2 |
932 |
881 |
45.90 |
|
|
|
| 9 |
B2 |
363 |
343 |
2.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7444.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7031.0 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.