Vibrational Frequencies calculated at MP3=FULL/6-31+G**
| 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' |
3915 |
3647 |
162.04 |
|
|
|
| 2 |
A' |
2459 |
2291 |
114.92 |
|
|
|
| 3 |
A' |
1275 |
1188 |
102.23 |
|
|
|
| 4 |
A' |
1116 |
1039 |
67.41 |
|
|
|
| 5 |
A' |
441 |
411 |
15.81 |
|
|
|
| 6 |
A" |
499 |
465 |
4.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4852.1 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4520.2 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.