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 |
1982 |
1835 |
347.47 |
|
|
|
2 |
A1 |
443 |
410 |
6.82 |
|
|
|
3 |
A1 |
194 |
180 |
0.18 |
|
|
|
4 |
B1 |
545 |
505 |
5.72 |
|
|
|
5 |
B2 |
798 |
739 |
482.26 |
|
|
|
6 |
B2 |
367 |
340 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2164.8 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2004.1 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.