Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
1868 |
1760 |
170.90 |
|
|
|
| 2 |
A' |
1795 |
1691 |
234.67 |
|
|
|
| 3 |
A' |
1324 |
1247 |
290.18 |
|
|
|
| 4 |
A' |
770 |
725 |
118.84 |
|
|
|
| 5 |
A' |
617 |
582 |
2.97 |
|
|
|
| 6 |
A' |
312 |
294 |
2.16 |
|
|
|
| 7 |
A' |
180 |
169 |
0.57 |
|
|
|
| 8 |
A" |
432 |
407 |
4.04 |
|
|
|
| 9 |
A" |
176 |
166 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3736.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3520.5 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.