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 |
3400 |
3168 |
3.16 |
|
|
|
2 |
A1 |
1746 |
1626 |
44.09 |
|
|
|
3 |
A1 |
1391 |
1295 |
32.88 |
|
|
|
4 |
B1 |
887 |
826 |
287.32 |
|
|
|
5 |
B2 |
3470 |
3232 |
5.61 |
|
|
|
6 |
B2 |
1102 |
1027 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5997.6 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5587.4 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.