Vibrational Frequencies calculated at QCISD/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' |
868 |
835 |
0.00 |
|
|
|
2 |
A2" |
251 |
241 |
19.89 |
|
|
|
3 |
E' |
999 |
960 |
26.13 |
|
|
|
3 |
E' |
999 |
960 |
26.13 |
|
|
|
4 |
E' |
310 |
298 |
23.87 |
|
|
|
4 |
E' |
310 |
298 |
23.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1868.4 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1795.7 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.