Vibrational Frequencies calculated at CCD/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2477 |
2369 |
100.83 |
|
|
|
2 |
A1 |
935 |
895 |
77.29 |
|
|
|
3 |
A1 |
444 |
425 |
87.76 |
|
|
|
4 |
E |
1135 |
1085 |
255.28 |
|
|
|
4 |
E |
1135 |
1085 |
255.28 |
|
|
|
5 |
E |
922 |
882 |
40.81 |
|
|
|
5 |
E |
922 |
882 |
40.81 |
|
|
|
6 |
E |
327 |
312 |
15.86 |
|
|
|
6 |
E |
327 |
312 |
15.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4311.1 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4123.5 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.