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 |
1260 |
1190 |
285.94 |
|
|
|
| 2 |
A1 |
875 |
827 |
257.09 |
|
|
|
| 3 |
A1 |
796 |
752 |
95.30 |
|
|
|
| 4 |
A1 |
615 |
581 |
8.58 |
|
|
|
| 5 |
A1 |
414 |
391 |
64.43 |
|
|
|
| 6 |
A2 |
397 |
375 |
0.00 |
|
|
|
| 7 |
B1 |
1427 |
1348 |
296.93 |
|
|
|
| 8 |
B1 |
588 |
555 |
49.86 |
|
|
|
| 9 |
B1 |
108 |
102 |
43.64 |
|
|
|
| 10 |
B2 |
863 |
816 |
434.53 |
|
|
|
| 11 |
B2 |
683 |
646 |
0.30 |
|
|
|
| 12 |
B2 |
492 |
465 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4258.6 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 4023.1 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.