Vibrational Frequencies calculated at CCSD/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 |
1053 |
995 |
2.12 |
|
|
|
2 |
A |
783 |
740 |
37.83 |
|
|
|
3 |
A |
509 |
482 |
1.26 |
|
|
|
4 |
A |
213 |
202 |
0.19 |
|
|
|
5 |
B |
855 |
808 |
59.70 |
|
|
|
6 |
B |
617 |
583 |
16.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2014.9 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1905.1 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.