Vibrational Frequencies calculated at CID/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 |
A1 |
3182 |
2964 |
9.79 |
|
|
|
2 |
A1 |
1556 |
1449 |
2.56 |
|
|
|
3 |
A1 |
898 |
837 |
0.52 |
|
|
|
4 |
B1 |
1007 |
938 |
96.80 |
|
|
|
5 |
B2 |
3275 |
3051 |
7.22 |
|
|
|
6 |
B2 |
993 |
925 |
7.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5455.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5082.1 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.