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 |
1 |
A' |
3637 |
3490 |
38.52 |
|
|
|
2 |
A' |
1631 |
1565 |
68.38 |
|
|
|
3 |
A' |
1283 |
1231 |
159.27 |
|
|
|
4 |
A' |
736 |
706 |
91.85 |
|
|
|
5 |
A' |
567 |
544 |
101.28 |
|
|
|
6 |
A" |
512 |
491 |
166.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4182.3 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 4012.9 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.