Vibrational Frequencies calculated at MP3=FULL/3-21G
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' |
1488 |
1488 |
163.91 |
|
|
|
2 |
A' |
845 |
845 |
30.43 |
|
|
|
3 |
A' |
623 |
623 |
5.26 |
|
|
|
4 |
A' |
608 |
608 |
86.21 |
|
|
|
5 |
A' |
253 |
253 |
0.09 |
|
|
|
6 |
A" |
274 |
274 |
1.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2045.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2045.6 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.