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 |
1227 |
1168 |
272.52 |
|
|
|
| 2 |
A1 |
833 |
793 |
307.24 |
|
|
|
| 3 |
A1 |
758 |
721 |
49.78 |
|
|
|
| 4 |
A1 |
597 |
568 |
9.59 |
|
|
|
| 5 |
A1 |
405 |
385 |
60.39 |
|
|
|
| 6 |
A2 |
385 |
366 |
0.00 |
|
|
|
| 7 |
B1 |
1402 |
1334 |
263.54 |
|
|
|
| 8 |
B1 |
565 |
538 |
39.03 |
|
|
|
| 9 |
B1 |
107 |
102 |
43.40 |
|
|
|
| 10 |
B2 |
804 |
765 |
435.67 |
|
|
|
| 11 |
B2 |
653 |
622 |
1.74 |
|
|
|
| 12 |
B2 |
474 |
451 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4105.1 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3906.0 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.