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 |
A |
3713 |
3506 |
47.34 |
|
|
|
2 |
A |
3524 |
3328 |
22.08 |
|
|
|
3 |
A |
1653 |
1561 |
55.83 |
|
|
|
4 |
A |
1635 |
1544 |
137.59 |
|
|
|
5 |
A |
1286 |
1214 |
92.10 |
|
|
|
6 |
A |
1125 |
1062 |
64.17 |
|
|
|
7 |
A |
696 |
657 |
18.24 |
|
|
|
8 |
A |
626 |
591 |
7.64 |
|
|
|
9 |
A |
416 |
393 |
359.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7336.1 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6927.5 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.