Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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 |
942 |
890 |
120.03 |
|
|
|
| 2 |
A1 |
603 |
570 |
4.07 |
|
|
|
| 3 |
A1 |
556 |
526 |
27.23 |
|
|
|
| 4 |
A1 |
236 |
223 |
0.78 |
|
|
|
| 5 |
A2 |
488 |
461 |
0.00 |
|
|
|
| 6 |
B1 |
920 |
869 |
177.87 |
|
|
|
| 7 |
B1 |
376 |
355 |
12.51 |
|
|
|
| 8 |
B2 |
797 |
753 |
656.13 |
|
|
|
| 9 |
B2 |
560 |
529 |
2.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2738.7 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2587.2 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.