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 |
|
A' |
3335 |
3107 |
1.27 |
|
|
|
|
A' |
640 |
596 |
11.47 |
|
|
|
|
A' |
485 |
452 |
17.08 |
|
|
|
|
A' |
188 |
175 |
0.07 |
|
|
|
|
A" |
1247 |
1162 |
69.27 |
|
|
|
|
A" |
785 |
732 |
109.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3340.1 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3111.6 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.