Vibrational Frequencies calculated at CCD/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
972 |
916 |
0.00 |
|
|
|
2 |
Ag |
653 |
616 |
0.00 |
|
|
|
3 |
B1u |
712 |
671 |
5.25 |
|
|
|
4 |
B2u |
836 |
788 |
26.70 |
|
|
|
5 |
B3g |
968 |
912 |
0.00 |
|
|
|
6 |
B3u |
463 |
436 |
27.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2301.9 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2169.1 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.