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' |
3351 |
3122 |
2.71 |
|
|
|
2 |
A' |
1673 |
1558 |
24.68 |
|
|
|
3 |
A' |
1134 |
1057 |
59.98 |
|
|
|
4 |
A' |
634 |
591 |
7.97 |
|
|
|
5 |
A" |
3464 |
3227 |
0.24 |
|
|
|
6 |
A" |
1182 |
1101 |
0.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5718.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5327.7 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.