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 |
|
A' |
3322 |
3069 |
1.62 |
|
|
|
|
A' |
649 |
600 |
5.68 |
|
|
|
|
A' |
438 |
405 |
19.94 |
|
|
|
|
A' |
194 |
179 |
0.11 |
|
|
|
|
A" |
1250 |
1155 |
66.44 |
|
|
|
|
A" |
837 |
774 |
88.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3345.2 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3091.0 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.