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 |
A |
2364 |
2232 |
18.36 |
|
|
|
2 |
A |
780 |
736 |
0.03 |
|
|
|
3 |
A |
374 |
353 |
7.26 |
|
|
|
4 |
A |
304 |
287 |
0.01 |
|
|
|
5 |
B |
2365 |
2233 |
22.93 |
|
|
|
6 |
B |
784 |
740 |
8.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3485.1 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 3291.0 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.