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' |
3070 |
2860 |
61.26 |
|
|
|
| 2 |
A' |
1927 |
1795 |
376.88 |
|
|
|
| 3 |
A' |
1429 |
1331 |
5.03 |
|
|
|
| 4 |
A' |
991 |
923 |
89.01 |
|
|
|
| 5 |
A' |
586 |
546 |
39.09 |
|
|
|
| 6 |
A" |
1060 |
987 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4531.2 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4221.3 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.