Vibrational Frequencies calculated at CCSD=FULL/6-311+G(3df,2p)
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 |
924 |
924 |
112.42 |
|
|
|
2 |
A1 |
582 |
582 |
3.79 |
|
|
|
3 |
A1 |
551 |
551 |
23.32 |
|
|
|
4 |
A1 |
238 |
238 |
0.74 |
|
|
|
5 |
A2 |
479 |
479 |
0.00 |
|
|
|
6 |
B1 |
902 |
902 |
173.45 |
|
|
|
7 |
B1 |
373 |
373 |
10.67 |
|
|
|
8 |
B2 |
759 |
759 |
669.29 |
|
|
|
9 |
B2 |
551 |
551 |
0.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2679.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2679.6 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.