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 |
A' |
1653 |
1550 |
298.13 |
|
|
|
| 2 |
A' |
1278 |
1199 |
280.60 |
|
|
|
| 3 |
A' |
841 |
788 |
246.75 |
|
|
|
| 4 |
A' |
775 |
726 |
21.51 |
|
|
|
| 5 |
A' |
626 |
587 |
52.40 |
|
|
|
| 6 |
A' |
399 |
374 |
0.16 |
|
|
|
| 7 |
A' |
218 |
205 |
0.51 |
|
|
|
| 8 |
A" |
727 |
681 |
19.00 |
|
|
|
| 9 |
A" |
104 |
97 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3309.6 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3103.8 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.