Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVTZ
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 |
3184 |
3028 |
5.60 |
|
|
|
2 |
A1 |
1512 |
1438 |
0.08 |
|
|
|
3 |
A1 |
742 |
706 |
10.49 |
|
|
|
4 |
A1 |
291 |
277 |
0.47 |
|
|
|
5 |
A2 |
1213 |
1154 |
0.00 |
|
|
|
6 |
B1 |
3227 |
3069 |
0.21 |
|
|
|
7 |
B1 |
926 |
880 |
0.99 |
|
|
|
8 |
B2 |
1325 |
1260 |
40.96 |
|
|
|
9 |
B2 |
806 |
767 |
112.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6613.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6289.0 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.