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 |
1228 |
1160 |
126.02 |
|
|
|
| 2 |
A1 |
568 |
536 |
106.01 |
|
|
|
| 3 |
A1 |
411 |
388 |
0.72 |
|
|
|
| 4 |
A1 |
212 |
200 |
0.02 |
|
|
|
| 5 |
A2 |
271 |
256 |
0.00 |
|
|
|
| 6 |
B1 |
591 |
558 |
312.33 |
|
|
|
| 7 |
B1 |
386 |
365 |
2.17 |
|
|
|
| 8 |
B2 |
1486 |
1404 |
133.52 |
|
|
|
| 9 |
B2 |
358 |
338 |
4.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2755.4 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 2602.5 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.