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 |
1 |
A1 |
1909 |
1791 |
510.04 |
|
|
|
2 |
A1 |
959 |
900 |
92.96 |
|
|
|
3 |
A1 |
851 |
799 |
24.23 |
|
|
|
4 |
A1 |
554 |
520 |
106.79 |
|
|
|
5 |
B1 |
833 |
782 |
29.52 |
|
|
|
6 |
B1 |
167 |
157 |
49.67 |
|
|
|
7 |
B2 |
1137 |
1067 |
558.25 |
|
|
|
8 |
B2 |
709 |
666 |
0.25 |
|
|
|
9 |
B2 |
518 |
486 |
5.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3818.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3583.8 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.