Vibrational Frequencies calculated at QCISD(T)=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 |
3438 |
3438 |
|
|
|
|
| 2 |
Ag |
2078 |
2078 |
|
|
|
|
| 3 |
Ag |
1171 |
1171 |
|
|
|
|
| 4 |
Ag |
911 |
911 |
|
|
|
|
| 5 |
Ag |
294 |
294 |
|
|
|
|
| 6 |
Au |
942 |
942 |
|
|
|
|
| 7 |
Au |
244 |
244 |
|
|
|
|
| 8 |
Bg |
669 |
669 |
|
|
|
|
| 9 |
Bu |
3438 |
3438 |
|
|
|
|
| 10 |
Bu |
1705 |
1705 |
|
|
|
|
| 11 |
Bu |
1137 |
1137 |
|
|
|
|
| 12 |
Bu |
276 |
276 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8151.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8151.3 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.