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 |
1887 |
1807 |
317.75 |
|
|
|
2 |
A1 |
431 |
412 |
7.42 |
|
|
|
3 |
A1 |
183 |
176 |
0.22 |
|
|
|
4 |
B1 |
523 |
501 |
4.18 |
|
|
|
5 |
B2 |
773 |
740 |
484.19 |
|
|
|
6 |
B2 |
358 |
343 |
2.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2077.5 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1989.0 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.