Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
| 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 |
3282 |
3085 |
9.39 |
|
|
|
| 2 |
A1 |
1816 |
1707 |
251.99 |
|
|
|
| 3 |
A1 |
1428 |
1342 |
1.01 |
|
|
|
| 4 |
A1 |
970 |
911 |
57.80 |
|
|
|
| 5 |
A1 |
566 |
532 |
4.97 |
|
|
|
| 6 |
A2 |
746 |
701 |
0.00 |
|
|
|
| 7 |
B1 |
815 |
766 |
74.19 |
|
|
|
| 8 |
B1 |
682 |
641 |
0.83 |
|
|
|
| 9 |
B2 |
3398 |
3193 |
1.73 |
|
|
|
| 10 |
B2 |
1389 |
1306 |
209.12 |
|
|
|
| 11 |
B2 |
983 |
924 |
9.97 |
|
|
|
| 12 |
B2 |
441 |
415 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8257.4 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 7761.1 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.