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' |
1691 |
1623 |
258.77 |
|
|
|
2 |
A' |
1243 |
1193 |
248.22 |
|
|
|
3 |
A' |
783 |
752 |
219.34 |
|
|
|
4 |
A' |
722 |
693 |
7.11 |
|
|
|
5 |
A' |
557 |
535 |
93.93 |
|
|
|
6 |
A' |
373 |
358 |
4.37 |
|
|
|
7 |
A' |
208 |
199 |
0.04 |
|
|
|
8 |
A" |
681 |
653 |
14.05 |
|
|
|
9 |
A" |
94 |
90 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3176.4 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3047.8 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.