Vibrational Frequencies calculated at CCSD(T)/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 |
1360 |
1312 |
|
|
|
|
2 |
A1 |
851 |
821 |
|
|
|
|
3 |
A1 |
586 |
565 |
|
|
|
|
4 |
B1 |
750 |
723 |
|
|
|
|
5 |
B2 |
1863 |
1797 |
|
|
|
|
6 |
B2 |
576 |
556 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2992.8 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 2887.1 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.