Vibrational Frequencies calculated at CCSD/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 |
A' |
1216 |
1147 |
216.39 |
|
|
|
2 |
A' |
636 |
599 |
6.40 |
|
|
|
3 |
A' |
471 |
444 |
0.80 |
|
|
|
4 |
A' |
293 |
277 |
0.00 |
|
|
|
5 |
A" |
974 |
919 |
253.86 |
|
|
|
6 |
A" |
394 |
372 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1991.8 cm
-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1878.4 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.