Vibrational Frequencies calculated at CCD/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
|
A' |
3306 |
3115 |
1.04 |
|
|
|
|
A' |
636 |
599 |
11.25 |
|
|
|
|
A' |
487 |
459 |
16.60 |
|
|
|
|
A' |
188 |
177 |
0.07 |
|
|
|
|
A" |
1241 |
1169 |
69.33 |
|
|
|
|
A" |
781 |
736 |
105.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3319.3 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3127.7 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.