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 |
A1 |
2309 |
2153 |
79.72 |
|
|
|
2 |
A1 |
1651 |
1540 |
42.92 |
|
|
|
3 |
A1 |
980 |
914 |
82.23 |
|
|
|
4 |
A1 |
707 |
659 |
51.23 |
|
|
|
5 |
A2 |
867 |
808 |
0.00 |
|
|
|
6 |
B1 |
1672 |
1560 |
90.27 |
|
|
|
7 |
B1 |
902 |
841 |
151.75 |
|
|
|
8 |
B2 |
2314 |
2158 |
155.42 |
|
|
|
9 |
B2 |
777 |
725 |
114.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6088.5 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5678.2 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.