Vibrational Frequencies calculated at CCSD(T)/6-31G**
| 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 |
3460 |
3282 |
|
|
|
|
| 2 |
Ag |
1986 |
1884 |
|
|
|
|
| 3 |
Ag |
1195 |
1134 |
|
|
|
|
| 4 |
Ag |
909 |
863 |
|
|
|
|
| 5 |
Ag |
366 |
347 |
|
|
|
|
| 6 |
Au |
938 |
890 |
|
|
|
|
| 7 |
Au |
237 |
225 |
|
|
|
|
| 8 |
Bg |
713 |
676 |
|
|
|
|
| 9 |
Bu |
3461 |
3283 |
|
|
|
|
| 10 |
Bu |
1708 |
1620 |
|
|
|
|
| 11 |
Bu |
1139 |
1080 |
|
|
|
|
| 12 |
Bu |
285 |
270 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8198.8 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 7776.5 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.