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 |
1755 |
1683 |
508.47 |
|
|
|
| 2 |
A1 |
883 |
847 |
113.32 |
|
|
|
| 3 |
A1 |
804 |
771 |
11.13 |
|
|
|
| 4 |
A1 |
526 |
504 |
108.84 |
|
|
|
| 5 |
B1 |
791 |
759 |
10.75 |
|
|
|
| 6 |
B1 |
165 |
158 |
46.84 |
|
|
|
| 7 |
B2 |
997 |
956 |
597.25 |
|
|
|
| 8 |
B2 |
671 |
643 |
1.08 |
|
|
|
| 9 |
B2 |
492 |
472 |
5.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3541.7 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 3396.5 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.