Vibrational Frequencies calculated at MP2/6-31G
| 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' |
697 |
666 |
0.00 |
|
|
|
| 2 |
A1' |
672 |
643 |
0.00 |
|
|
|
| 3 |
A2" |
800 |
766 |
113.47 |
|
|
|
| 4 |
A2" |
373 |
356 |
77.00 |
|
|
|
| 5 |
E' |
819 |
784 |
88.15 |
|
|
|
| 5 |
E' |
819 |
784 |
88.15 |
|
|
|
| 6 |
E' |
337 |
322 |
69.33 |
|
|
|
| 6 |
E' |
337 |
322 |
69.33 |
|
|
|
| 7 |
E' |
138 |
132 |
0.18 |
|
|
|
| 7 |
E' |
138 |
132 |
0.18 |
|
|
|
| 8 |
E" |
349 |
334 |
0.00 |
|
|
|
| 8 |
E" |
349 |
334 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2913.6 cm
-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 2787.7 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.