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 |
1155 |
1105 |
211.14 |
|
|
|
| 2 |
A1 |
616 |
590 |
47.35 |
|
|
|
| 3 |
A1 |
543 |
520 |
0.29 |
|
|
|
| 4 |
A1 |
392 |
375 |
28.50 |
|
|
|
| 5 |
A1 |
102 |
98 |
0.26 |
|
|
|
| 6 |
A2 |
380 |
363 |
0.00 |
|
|
|
| 7 |
B1 |
750 |
717 |
155.86 |
|
|
|
| 8 |
B1 |
392 |
375 |
21.13 |
|
|
|
| 9 |
B1 |
224 |
214 |
0.12 |
|
|
|
| 10 |
B2 |
794 |
760 |
201.91 |
|
|
|
| 11 |
B2 |
434 |
415 |
31.66 |
|
|
|
| 12 |
B2 |
366 |
350 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3073.7 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2940.9 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.