Vibrational Frequencies calculated at CCD/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 |
|
A' |
3270 |
3137 |
0.97 |
|
|
|
|
A' |
573 |
549 |
13.34 |
|
|
|
|
A' |
363 |
348 |
39.49 |
|
|
|
|
A' |
177 |
170 |
0.10 |
|
|
|
|
A" |
1210 |
1161 |
68.08 |
|
|
|
|
A" |
735 |
706 |
83.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3163.6 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3035.5 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.