Vibrational Frequencies calculated at CCSD(T)/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3199 |
3086 |
|
|
|
|
| 2 |
A1 |
2207 |
2129 |
|
|
|
|
| 3 |
A1 |
1416 |
1366 |
|
|
|
|
| 4 |
A1 |
1149 |
1109 |
|
|
|
|
| 5 |
B1 |
580 |
560 |
|
|
|
|
| 6 |
B1 |
499 |
482 |
|
|
|
|
| 7 |
B2 |
3307 |
3190 |
|
|
|
|
| 8 |
B2 |
992 |
957 |
|
|
|
|
| 9 |
B2 |
439 |
424 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6894.3 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 6650.9 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.