Vibrational Frequencies calculated at CCSD/6-311G**
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' |
3181 |
3181 |
29.40 |
|
|
|
2 |
A' |
1206 |
1206 |
99.18 |
|
|
|
3 |
A' |
1057 |
1057 |
13.73 |
|
|
|
4 |
A' |
559 |
559 |
5.94 |
|
|
|
5 |
A" |
1397 |
1397 |
93.52 |
|
|
|
6 |
A" |
1237 |
1237 |
203.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4318.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4318.1 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.