Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
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 |
2536 |
2388 |
8.15 |
|
|
|
2 |
A |
822 |
774 |
0.17 |
|
|
|
3 |
A |
406 |
383 |
5.31 |
|
|
|
4 |
A |
325 |
306 |
0.03 |
|
|
|
5 |
B |
2539 |
2390 |
12.52 |
|
|
|
6 |
B |
824 |
776 |
11.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3726.1 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3508.5 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.