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 |
A1 |
3221 |
3221 |
22.12 |
|
|
|
2 |
A1 |
2243 |
2243 |
597.12 |
|
|
|
3 |
A1 |
1436 |
1436 |
14.06 |
|
|
|
4 |
A1 |
1171 |
1171 |
5.76 |
|
|
|
5 |
B1 |
600 |
600 |
40.46 |
|
|
|
6 |
B1 |
541 |
541 |
99.43 |
|
|
|
7 |
B2 |
3328 |
3328 |
4.73 |
|
|
|
8 |
B2 |
1009 |
1009 |
5.13 |
|
|
|
9 |
B2 |
451 |
451 |
3.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6999.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6999.7 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.