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 |
3271 |
3048 |
55.38 |
|
|
|
2 |
A1 |
1165 |
1085 |
121.41 |
|
|
|
3 |
A1 |
684 |
637 |
25.83 |
|
|
|
4 |
E |
1521 |
1417 |
102.21 |
|
|
|
4 |
E |
1521 |
1417 |
102.21 |
|
|
|
5 |
E |
1267 |
1180 |
168.52 |
|
|
|
5 |
E |
1267 |
1180 |
168.52 |
|
|
|
6 |
E |
499 |
465 |
8.67 |
|
|
|
6 |
E |
499 |
465 |
8.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5846.4 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5446.5 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.