Vibrational Frequencies calculated at CCSD(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 |
2085 |
2085 |
|
|
|
|
| 3 |
Ag |
1171 |
1171 |
|
|
|
|
| 4 |
Ag |
913 |
913 |
|
|
|
|
| 5 |
Ag |
292 |
292 |
|
|
|
|
| 6 |
Au |
943 |
943 |
|
|
|
|
| 7 |
Au |
244 |
244 |
|
|
|
|
| 8 |
Bg |
667 |
667 |
|
|
|
|
| 9 |
Bu |
3439 |
3439 |
|
|
|
|
| 10 |
Bu |
1708 |
1708 |
|
|
|
|
| 11 |
Bu |
1139 |
1139 |
|
|
|
|
| 12 |
Bu |
277 |
277 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8157.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8157.4 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.