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' |
3426 |
3188 |
19.06 |
|
|
|
2 |
A' |
1050 |
977 |
57.54 |
|
|
|
3 |
A' |
583 |
543 |
1.16 |
|
|
|
4 |
A' |
298 |
277 |
0.08 |
|
|
|
5 |
A" |
1430 |
1330 |
0.08 |
|
|
|
6 |
A" |
719 |
669 |
50.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3752.9 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3492.1 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.