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 |
A |
3299 |
3048 |
4.79 |
|
|
|
| 2 |
A |
1377 |
1273 |
65.59 |
|
|
|
| 3 |
A |
1252 |
1157 |
190.78 |
|
|
|
| 4 |
A |
903 |
835 |
58.60 |
|
|
|
| 5 |
A |
787 |
727 |
20.30 |
|
|
|
| 6 |
A |
430 |
397 |
2.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4024.1 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3718.2 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.