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 |
3009 |
2800 |
22.95 |
|
|
|
2 |
A1 |
1765 |
1642 |
29.54 |
|
|
|
3 |
A1 |
1607 |
1495 |
10.59 |
|
|
|
4 |
B1 |
1224 |
1139 |
6.12 |
|
|
|
5 |
B2 |
3070 |
2857 |
132.68 |
|
|
|
6 |
B2 |
1316 |
1225 |
13.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5995.5 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5578.8 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.