Vibrational Frequencies calculated at MP2/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 |
1199 |
1150 |
144.40 |
|
|
|
| 2 |
A1 |
773 |
742 |
134.64 |
|
|
|
| 3 |
A1 |
488 |
468 |
20.42 |
|
|
|
| 4 |
A1 |
334 |
320 |
0.00 |
|
|
|
| 5 |
A2 |
328 |
315 |
0.00 |
|
|
|
| 6 |
B1 |
803 |
770 |
230.98 |
|
|
|
| 7 |
B1 |
479 |
460 |
16.43 |
|
|
|
| 8 |
B2 |
1431 |
1372 |
237.45 |
|
|
|
| 9 |
B2 |
475 |
456 |
31.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3155.5 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3026.1 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.