Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
| 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 |
3227 |
3067 |
2.66 |
|
|
|
| 2 |
A1 |
1663 |
1581 |
68.05 |
|
|
|
| 3 |
A1 |
1402 |
1332 |
0.21 |
|
|
|
| 4 |
A1 |
617 |
586 |
14.39 |
|
|
|
| 5 |
A1 |
305 |
290 |
0.07 |
|
|
|
| 6 |
A2 |
701 |
667 |
0.00 |
|
|
|
| 7 |
B1 |
865 |
822 |
44.39 |
|
|
|
| 8 |
B1 |
471 |
448 |
3.19 |
|
|
|
| 9 |
B2 |
3346 |
3180 |
0.41 |
|
|
|
| 10 |
B2 |
1114 |
1059 |
102.35 |
|
|
|
| 11 |
B2 |
822 |
782 |
69.79 |
|
|
|
| 12 |
B2 |
377 |
358 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7455.4 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 7085.6 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.