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' |
1087 |
1011 |
78.70 |
|
|
|
| 2 |
A' |
417 |
388 |
63.73 |
|
|
|
| 3 |
A' |
282 |
263 |
11.81 |
|
|
|
| 4 |
A' |
173 |
161 |
1.21 |
|
|
|
| 5 |
A" |
387 |
360 |
129.26 |
|
|
|
| 6 |
A" |
240 |
223 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1292.7 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1202.9 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.