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 |
A |
3686 |
3501 |
4.09 |
|
|
|
2 |
A |
1431 |
1359 |
34.81 |
|
|
|
3 |
A |
924 |
878 |
5.84 |
|
|
|
4 |
A |
540 |
513 |
42.30 |
|
|
|
5 |
A |
370 |
351 |
130.72 |
|
|
|
6 |
B |
3681 |
3497 |
48.29 |
|
|
|
7 |
B |
1440 |
1367 |
55.94 |
|
|
|
8 |
B |
861 |
818 |
43.74 |
|
|
|
9 |
B |
422 |
401 |
130.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6677.9 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 6342.7 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.