Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pCVTZ
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 |
2309 |
65.82 |
|
|
|
2 |
A1 |
972 |
972 |
109.18 |
|
|
|
3 |
A1 |
541 |
541 |
43.34 |
|
|
|
4 |
A1 |
190 |
190 |
2.89 |
|
|
|
5 |
A2 |
730 |
730 |
0.00 |
|
|
|
6 |
B1 |
2320 |
2320 |
79.65 |
|
|
|
7 |
B1 |
608 |
608 |
34.63 |
|
|
|
8 |
B2 |
891 |
891 |
246.38 |
|
|
|
9 |
B2 |
606 |
606 |
137.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4582.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4582.2 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.