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' |
3598 |
3348 |
59.27 |
|
|
|
2 |
A' |
1625 |
1512 |
136.73 |
|
|
|
3 |
A' |
1296 |
1206 |
166.63 |
|
|
|
4 |
A' |
1219 |
1134 |
216.55 |
|
|
|
5 |
A' |
907 |
844 |
59.46 |
|
|
|
6 |
A' |
641 |
596 |
4.41 |
|
|
|
7 |
A' |
531 |
494 |
12.17 |
|
|
|
8 |
A" |
697 |
648 |
26.53 |
|
|
|
9 |
A" |
473 |
440 |
171.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5493.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5111.2 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.