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' |
3254 |
3091 |
13.85 |
|
|
|
2 |
A' |
1346 |
1279 |
81.61 |
|
|
|
3 |
A' |
1051 |
999 |
190.61 |
|
|
|
4 |
A' |
747 |
710 |
147.92 |
|
|
|
5 |
A' |
529 |
502 |
14.34 |
|
|
|
6 |
A' |
373 |
355 |
0.56 |
|
|
|
7 |
A" |
1372 |
1304 |
22.98 |
|
|
|
8 |
A" |
1108 |
1052 |
175.17 |
|
|
|
9 |
A" |
339 |
322 |
2.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5059.3 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 4806.8 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.