Vibrational Frequencies calculated at MP3/6-31+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' |
801 |
746 |
360.06 |
|
|
|
| 2 |
A' |
758 |
706 |
29.92 |
|
|
|
| 3 |
A' |
417 |
388 |
10.47 |
|
|
|
| 4 |
A' |
339 |
315 |
14.32 |
|
|
|
| 5 |
A" |
757 |
705 |
136.01 |
|
|
|
| 6 |
A" |
260 |
242 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1666.2 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1550.4 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.