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 |
A1 |
3149 |
2930 |
31.12 |
|
|
|
2 |
A1 |
1538 |
1431 |
5.36 |
|
|
|
3 |
A1 |
1094 |
1018 |
111.20 |
|
|
|
4 |
E |
3253 |
3027 |
30.20 |
|
|
|
4 |
E |
3253 |
3027 |
30.20 |
|
|
|
5 |
E |
1555 |
1447 |
2.95 |
|
|
|
5 |
E |
1555 |
1447 |
2.95 |
|
|
|
6 |
E |
1225 |
1140 |
2.06 |
|
|
|
6 |
E |
1225 |
1140 |
2.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8923.4 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8303.2 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.