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 |
3314 |
3169 |
0.98 |
|
|
|
2 |
A1 |
1419 |
1357 |
33.24 |
|
|
|
3 |
A1 |
815 |
779 |
2.20 |
|
|
|
4 |
E |
3395 |
3247 |
1.78 |
|
|
|
4 |
E |
3395 |
3247 |
1.78 |
|
|
|
5 |
E |
1773 |
1696 |
20.77 |
|
|
|
5 |
E |
1773 |
1696 |
20.77 |
|
|
|
6 |
E |
951 |
910 |
43.16 |
|
|
|
6 |
E |
951 |
910 |
43.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8891.7 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8504.9 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.