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 |
3507 |
3241 |
3.60 |
|
|
|
2 |
A1 |
1898 |
1753 |
3.52 |
|
|
|
3 |
A1 |
1151 |
1063 |
21.72 |
|
|
|
4 |
A1 |
955 |
882 |
62.05 |
|
|
|
5 |
A2 |
737 |
681 |
0.00 |
|
|
|
6 |
B1 |
605 |
559 |
87.99 |
|
|
|
7 |
B2 |
3430 |
3170 |
59.88 |
|
|
|
8 |
B2 |
1038 |
959 |
5.97 |
|
|
|
9 |
B2 |
411 |
380 |
1.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6865.2 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 6343.4 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.