Vibrational Frequencies calculated at MP3=FULL/TZVP
| 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 |
907 |
847 |
127.82 |
|
|
|
| 2 |
A1 |
575 |
537 |
2.85 |
|
|
|
| 3 |
A1 |
534 |
498 |
32.77 |
|
|
|
| 4 |
A1 |
228 |
213 |
1.17 |
|
|
|
| 5 |
A2 |
472 |
441 |
0.00 |
|
|
|
| 6 |
B1 |
888 |
829 |
181.70 |
|
|
|
| 7 |
B1 |
362 |
338 |
16.72 |
|
|
|
| 8 |
B2 |
765 |
714 |
705.58 |
|
|
|
| 9 |
B2 |
541 |
505 |
0.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2635.5 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2460.8 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.