Vibrational Frequencies calculated at CCSD/6-31G**
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' |
3216 |
2999 |
35.70 |
|
|
|
2 |
A' |
1207 |
1126 |
86.53 |
|
|
|
3 |
A' |
1075 |
1003 |
13.23 |
|
|
|
4 |
A' |
542 |
506 |
5.50 |
|
|
|
5 |
A" |
1411 |
1316 |
99.50 |
|
|
|
6 |
A" |
1241 |
1157 |
170.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4346.4 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 4053.5 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.