Vibrational Frequencies calculated at CCSD/6-31+G**
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' |
3567 |
3331 |
34.61 |
|
|
|
2 |
A' |
2253 |
2104 |
416.92 |
|
|
|
3 |
A' |
1311 |
1225 |
30.37 |
|
|
|
4 |
A' |
1186 |
1108 |
200.77 |
|
|
|
5 |
A' |
514 |
480 |
17.61 |
|
|
|
6 |
A" |
568 |
531 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4699.8 cm
-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 4388.6 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.