Vibrational Frequencies calculated at MP3=FULL/aug-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 |
1351 |
1351 |
233.82 |
|
|
|
| 2 |
A1 |
790 |
790 |
51.65 |
|
|
|
| 3 |
A1 |
622 |
622 |
1.42 |
|
|
|
| 4 |
A1 |
537 |
537 |
31.48 |
|
|
|
| 5 |
A1 |
190 |
190 |
0.07 |
|
|
|
| 6 |
A2 |
514 |
514 |
0.00 |
|
|
|
| 7 |
B1 |
929 |
929 |
230.19 |
|
|
|
| 8 |
B1 |
527 |
527 |
25.38 |
|
|
|
| 9 |
B1 |
245 |
245 |
0.33 |
|
|
|
| 10 |
B2 |
885 |
885 |
460.71 |
|
|
|
| 11 |
B2 |
601 |
601 |
41.87 |
|
|
|
| 12 |
B2 |
522 |
522 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3856.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3856.4 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.