Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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 |
1416 |
1347 |
236.04 |
|
|
|
| 2 |
A1 |
812 |
773 |
59.41 |
|
|
|
| 3 |
A1 |
599 |
570 |
3.65 |
|
|
|
| 4 |
A1 |
574 |
546 |
30.43 |
|
|
|
| 5 |
A1 |
186 |
177 |
0.00 |
|
|
|
| 6 |
A2 |
564 |
537 |
0.00 |
|
|
|
| 7 |
B1 |
944 |
898 |
269.57 |
|
|
|
| 8 |
B1 |
566 |
539 |
22.86 |
|
|
|
| 9 |
B1 |
265 |
252 |
0.07 |
|
|
|
| 10 |
B2 |
839 |
798 |
506.43 |
|
|
|
| 11 |
B2 |
644 |
613 |
37.74 |
|
|
|
| 12 |
B2 |
559 |
532 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3983.8 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3790.6 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.