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 |
A1 |
2531 |
2355 |
107.61 |
|
|
|
| 2 |
A1 |
945 |
879 |
81.42 |
|
|
|
| 3 |
A1 |
447 |
416 |
91.95 |
|
|
|
| 4 |
E |
1144 |
1064 |
269.29 |
|
|
|
| 4 |
E |
1144 |
1064 |
269.29 |
|
|
|
| 5 |
E |
936 |
871 |
42.55 |
|
|
|
| 5 |
E |
936 |
871 |
42.55 |
|
|
|
| 6 |
E |
328 |
306 |
16.58 |
|
|
|
| 6 |
E |
328 |
306 |
16.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4369.4 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4065.7 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.