Vibrational Frequencies calculated at CCSD/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 |
1373 |
1297 |
351.29 |
|
|
|
2 |
A1 |
819 |
774 |
220.06 |
|
|
|
3 |
A1 |
417 |
393 |
39.34 |
|
|
|
4 |
B1 |
681 |
643 |
8.51 |
|
|
|
5 |
B2 |
1790 |
1691 |
379.99 |
|
|
|
6 |
B2 |
432 |
408 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2756.3 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 2602.8 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.