Vibrational Frequencies calculated at CISD/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' |
3259 |
3004 |
18.41 |
|
|
|
| 2 |
A' |
1249 |
1151 |
104.77 |
|
|
|
| 3 |
A' |
1079 |
995 |
8.56 |
|
|
|
| 4 |
A' |
579 |
533 |
5.66 |
|
|
|
| 5 |
A" |
1417 |
1306 |
79.97 |
|
|
|
| 6 |
A" |
1273 |
1173 |
233.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4427.1 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 4080.9 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.