Vibrational Frequencies calculated at CCSD=FULL/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' |
1230 |
1169 |
225.06 |
|
|
|
2 |
A' |
647 |
614 |
11.34 |
|
|
|
3 |
A' |
466 |
443 |
1.84 |
|
|
|
4 |
A' |
295 |
280 |
0.11 |
|
|
|
5 |
A" |
976 |
927 |
282.68 |
|
|
|
6 |
A" |
389 |
369 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2001.5 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1901.0 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.