Vibrational Frequencies calculated at CCSD=FULL/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 |
1652 |
1569 |
12.94 |
|
|
|
2 |
A1 |
982 |
933 |
65.83 |
|
|
|
3 |
A1 |
367 |
349 |
0.91 |
|
|
|
4 |
A2 |
556 |
528 |
0.00 |
|
|
|
5 |
B2 |
1031 |
979 |
71.42 |
|
|
|
6 |
B2 |
785 |
746 |
52.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2686.8 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 2551.9 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.