Vibrational Frequencies calculated at CID/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 |
1941 |
1792 |
570.29 |
|
|
|
2 |
A1 |
995 |
919 |
95.83 |
|
|
|
3 |
A1 |
871 |
805 |
29.69 |
|
|
|
4 |
A1 |
565 |
522 |
110.58 |
|
|
|
5 |
B1 |
869 |
803 |
38.57 |
|
|
|
6 |
B1 |
171 |
158 |
50.77 |
|
|
|
7 |
B2 |
1184 |
1093 |
590.74 |
|
|
|
8 |
B2 |
728 |
673 |
0.78 |
|
|
|
9 |
B2 |
526 |
486 |
6.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3925.0 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3625.5 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.