Vibrational Frequencies calculated at CID/3-21G*
| 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 |
964 |
897 |
0.00 |
|
|
|
| 2 |
Ag |
665 |
618 |
0.00 |
|
|
|
| 3 |
B1u |
622 |
579 |
17.34 |
|
|
|
| 4 |
B2u |
783 |
729 |
17.02 |
|
|
|
| 5 |
B3g |
959 |
892 |
0.00 |
|
|
|
| 6 |
B3u |
462 |
430 |
31.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2227.2 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2072.5 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.