Vibrational Frequencies calculated at CCSD/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 |
2258 |
2153 |
31.07 |
|
|
|
| 2 |
A1 |
1032 |
984 |
283.53 |
|
|
|
| 3 |
A1 |
880 |
839 |
54.12 |
|
|
|
| 4 |
E |
2262 |
2157 |
147.58 |
|
|
|
| 5 |
E |
2262 |
2157 |
147.58 |
|
|
|
| 6 |
E |
967 |
922 |
113.38 |
|
|
|
| 7 |
E |
967 |
922 |
113.38 |
|
|
|
| 8 |
E |
751 |
716 |
70.50 |
|
|
|
| 9 |
E |
751 |
716 |
70.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6064.8 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5782.8 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.