Vibrational Frequencies calculated at CISD/cc-pVDZ
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 |
939 |
866 |
130.03 |
|
|
|
2 |
A1 |
628 |
579 |
2.96 |
|
|
|
3 |
A1 |
539 |
497 |
36.68 |
|
|
|
4 |
A1 |
232 |
214 |
0.75 |
|
|
|
5 |
A2 |
464 |
428 |
0.00 |
|
|
|
6 |
B1 |
931 |
858 |
177.43 |
|
|
|
7 |
B1 |
363 |
335 |
16.27 |
|
|
|
8 |
B2 |
847 |
780 |
668.28 |
|
|
|
9 |
B2 |
535 |
493 |
5.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2739.0 cm
-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 2524.8 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.