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 |
A' |
3280 |
3137 |
8.24 |
|
|
|
2 |
A' |
1061 |
1015 |
49.69 |
|
|
|
3 |
A' |
550 |
526 |
1.23 |
|
|
|
4 |
A' |
282 |
269 |
0.05 |
|
|
|
5 |
A" |
1377 |
1317 |
0.35 |
|
|
|
6 |
A" |
655 |
627 |
49.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3602.2 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3445.5 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.