Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
| 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' |
3215 |
3031 |
12.87 |
|
|
|
| 2 |
A' |
1506 |
1420 |
4.81 |
|
|
|
| 3 |
A' |
1205 |
1136 |
128.17 |
|
|
|
| 4 |
A' |
630 |
594 |
43.02 |
|
|
|
| 5 |
A" |
3378 |
3185 |
3.56 |
|
|
|
| 6 |
A" |
1205 |
1136 |
7.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5569.6 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5250.4 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.