Vibrational Frequencies calculated at CID/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' |
1538 |
1433 |
188.34 |
|
|
|
2 |
A' |
1161 |
1082 |
293.32 |
|
|
|
3 |
A' |
878 |
818 |
121.77 |
|
|
|
4 |
A' |
800 |
745 |
73.46 |
|
|
|
5 |
A' |
644 |
600 |
6.41 |
|
|
|
6 |
A' |
445 |
414 |
0.33 |
|
|
|
7 |
A' |
257 |
240 |
0.12 |
|
|
|
8 |
A" |
675 |
629 |
20.03 |
|
|
|
9 |
A" |
99 |
92 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3248.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3026.2 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.