Vibrational Frequencies calculated at CID/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 |
980 |
905 |
125.10 |
|
|
|
2 |
A1 |
609 |
563 |
4.76 |
|
|
|
3 |
A1 |
583 |
539 |
27.75 |
|
|
|
4 |
A1 |
247 |
229 |
0.72 |
|
|
|
5 |
A2 |
510 |
471 |
0.00 |
|
|
|
6 |
B1 |
959 |
886 |
187.58 |
|
|
|
7 |
B1 |
396 |
366 |
11.95 |
|
|
|
8 |
B2 |
783 |
723 |
710.94 |
|
|
|
9 |
B2 |
586 |
541 |
2.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2826.3 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 2611.5 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.