Vibrational Frequencies calculated at MP3=FULL/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 |
1417 |
1330 |
250.07 |
|
|
|
| 2 |
A1 |
817 |
766 |
50.63 |
|
|
|
| 3 |
A1 |
652 |
612 |
2.16 |
|
|
|
| 4 |
A1 |
562 |
527 |
34.91 |
|
|
|
| 5 |
A1 |
182 |
170 |
0.02 |
|
|
|
| 6 |
A2 |
550 |
516 |
0.00 |
|
|
|
| 7 |
B1 |
966 |
906 |
247.76 |
|
|
|
| 8 |
B1 |
556 |
522 |
29.34 |
|
|
|
| 9 |
B1 |
277 |
260 |
0.39 |
|
|
|
| 10 |
B2 |
934 |
876 |
452.70 |
|
|
|
| 11 |
B2 |
629 |
590 |
40.69 |
|
|
|
| 12 |
B2 |
542 |
509 |
0.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4041.1 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 3791.7 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.