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 |
3274 |
3109 |
8.35 |
|
|
|
| 2 |
A1 |
1799 |
1708 |
284.54 |
|
|
|
| 3 |
A1 |
1437 |
1364 |
3.35 |
|
|
|
| 4 |
A1 |
956 |
908 |
66.94 |
|
|
|
| 5 |
A1 |
564 |
535 |
4.84 |
|
|
|
| 6 |
A2 |
737 |
700 |
0.00 |
|
|
|
| 7 |
B1 |
843 |
800 |
76.04 |
|
|
|
| 8 |
B1 |
656 |
623 |
0.43 |
|
|
|
| 9 |
B2 |
3367 |
3197 |
1.48 |
|
|
|
| 10 |
B2 |
1356 |
1287 |
228.11 |
|
|
|
| 11 |
B2 |
976 |
927 |
16.18 |
|
|
|
| 12 |
B2 |
444 |
422 |
1.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8205.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7789.9 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.