Vibrational Frequencies calculated at CISD/cc-pVTZ
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' |
1183 |
1100 |
0.00 |
|
|
|
2 |
A2" |
546 |
508 |
52.34 |
|
|
|
3 |
E' |
1521 |
1414 |
242.01 |
|
|
|
3 |
E' |
1521 |
1414 |
242.01 |
|
|
|
4 |
E' |
566 |
527 |
37.25 |
|
|
|
4 |
E' |
566 |
527 |
37.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2951.8 cm
-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 2744.6 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.