Vibrational Frequencies calculated at CCSD=FULL/6-311+G(3df,2p)
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 |
2282 |
2282 |
55.78 |
|
|
|
2 |
A1 |
970 |
970 |
270.00 |
|
|
|
3 |
A1 |
561 |
561 |
73.67 |
|
|
|
4 |
E |
2292 |
2292 |
99.27 |
|
|
|
4 |
E |
2292 |
2292 |
99.27 |
|
|
|
5 |
E |
978 |
978 |
61.26 |
|
|
|
5 |
E |
978 |
978 |
61.26 |
|
|
|
6 |
E |
674 |
674 |
25.59 |
|
|
|
6 |
E |
674 |
674 |
25.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5850.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5850.0 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.