Vibrational Frequencies calculated at CISD/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 |
766 |
721 |
0.00 |
|
|
|
| 2 |
Ag |
380 |
357 |
0.00 |
|
|
|
| 3 |
B1u |
604 |
569 |
99.98 |
|
|
|
| 4 |
B2u |
286 |
269 |
88.21 |
|
|
|
| 5 |
B3g |
534 |
503 |
0.00 |
|
|
|
| 6 |
B3u |
49 |
46 |
116.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1309.3 cm
-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 1232.4 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.