Vibrational Frequencies calculated at QCISD/6-311G*
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' |
397 |
380 |
0.00 |
|
|
|
2 |
A2" |
206 |
197 |
47.03 |
|
|
|
3 |
E' |
642 |
615 |
207.16 |
|
|
|
3 |
E' |
642 |
615 |
207.16 |
|
|
|
4 |
E' |
148 |
141 |
10.29 |
|
|
|
4 |
E' |
148 |
141 |
10.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1091.0 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1044.5 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.