Vibrational Frequencies calculated at CCSD/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 |
A' |
3170 |
2993 |
32.73 |
|
|
|
| 2 |
A' |
1931 |
1823 |
235.27 |
|
|
|
| 3 |
A' |
1430 |
1351 |
3.72 |
|
|
|
| 4 |
A' |
1143 |
1079 |
232.77 |
|
|
|
| 5 |
A' |
674 |
636 |
22.04 |
|
|
|
| 6 |
A" |
1053 |
994 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4699.9 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 4438.1 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.