Vibrational Frequencies calculated at MP2=FULL/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 |
3239 |
3075 |
2.82 |
|
|
|
| 2 |
A1 |
1668 |
1583 |
70.17 |
|
|
|
| 3 |
A1 |
1421 |
1349 |
0.11 |
|
|
|
| 4 |
A1 |
624 |
593 |
12.87 |
|
|
|
| 5 |
A1 |
305 |
289 |
0.04 |
|
|
|
| 6 |
A2 |
717 |
681 |
0.00 |
|
|
|
| 7 |
B1 |
919 |
873 |
48.29 |
|
|
|
| 8 |
B1 |
489 |
464 |
4.38 |
|
|
|
| 9 |
B2 |
3328 |
3159 |
0.67 |
|
|
|
| 10 |
B2 |
1124 |
1067 |
96.40 |
|
|
|
| 11 |
B2 |
822 |
780 |
72.91 |
|
|
|
| 12 |
B2 |
377 |
358 |
0.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7515.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7135.4 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.