Vibrational Frequencies calculated at CISD/6-31G
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' |
812 |
762 |
0.00 |
|
|
|
2 |
A2" |
294 |
276 |
40.06 |
|
|
|
3 |
E' |
1037 |
973 |
86.99 |
|
|
|
3 |
E' |
1037 |
973 |
87.00 |
|
|
|
4 |
E' |
365 |
342 |
19.07 |
|
|
|
4 |
E' |
365 |
342 |
19.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1954.6 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1833.0 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.