Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
3206 |
3036 |
31.55 |
|
|
|
| 2 |
A' |
1203 |
1139 |
99.56 |
|
|
|
| 3 |
A' |
1083 |
1026 |
14.68 |
|
|
|
| 4 |
A' |
558 |
528 |
5.37 |
|
|
|
| 5 |
A" |
1400 |
1326 |
77.03 |
|
|
|
| 6 |
A" |
1225 |
1160 |
233.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4337.5 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4108.1 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.