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 |
2096 |
1937 |
550.24 |
|
|
|
| 2 |
A1 |
1058 |
978 |
60.90 |
|
|
|
| 3 |
A1 |
620 |
573 |
6.15 |
|
|
|
| 4 |
B1 |
851 |
786 |
50.68 |
|
|
|
| 5 |
B2 |
1377 |
1272 |
441.89 |
|
|
|
| 6 |
B2 |
665 |
614 |
11.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3333.3 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3079.9 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.