Vibrational Frequencies calculated at MP3/cc-pVDZ
| 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 |
1388 |
1316 |
252.47 |
|
|
|
| 2 |
A1 |
791 |
750 |
55.24 |
|
|
|
| 3 |
A1 |
636 |
603 |
2.95 |
|
|
|
| 4 |
A1 |
546 |
517 |
38.31 |
|
|
|
| 5 |
A1 |
195 |
185 |
0.17 |
|
|
|
| 6 |
A2 |
517 |
490 |
0.00 |
|
|
|
| 7 |
B1 |
931 |
883 |
250.89 |
|
|
|
| 8 |
B1 |
532 |
504 |
30.80 |
|
|
|
| 9 |
B1 |
240 |
227 |
0.63 |
|
|
|
| 10 |
B2 |
917 |
870 |
471.02 |
|
|
|
| 11 |
B2 |
613 |
581 |
46.41 |
|
|
|
| 12 |
B2 |
532 |
504 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3918.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3714.7 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.