Vibrational Frequencies calculated at MP3/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
|
A' |
3297 |
3094 |
1.32 |
|
|
|
|
A' |
642 |
603 |
13.87 |
|
|
|
|
A' |
504 |
473 |
16.06 |
|
|
|
|
A' |
192 |
180 |
0.04 |
|
|
|
|
A" |
1230 |
1154 |
60.95 |
|
|
|
|
A" |
772 |
724 |
105.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3318.4 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3114.7 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.