Vibrational Frequencies calculated at MP4=FULL/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 |
Ag |
3432 |
3432 |
|
|
|
|
| 2 |
Ag |
2051 |
2051 |
|
|
|
|
| 3 |
Ag |
1156 |
1156 |
|
|
|
|
| 4 |
Ag |
901 |
901 |
|
|
|
|
| 5 |
Ag |
307 |
307 |
|
|
|
|
| 6 |
Au |
937 |
937 |
|
|
|
|
| 7 |
Au |
246 |
246 |
|
|
|
|
| 8 |
Bg |
683 |
683 |
|
|
|
|
| 9 |
Bu |
3432 |
3432 |
|
|
|
|
| 10 |
Bu |
1683 |
1683 |
|
|
|
|
| 11 |
Bu |
1115 |
1115 |
|
|
|
|
| 12 |
Bu |
278 |
278 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8110.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8110.1 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.