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 |
A' |
1543 |
1436 |
202.90 |
|
|
|
| 2 |
A' |
1169 |
1088 |
274.63 |
|
|
|
| 3 |
A' |
875 |
814 |
103.77 |
|
|
|
| 4 |
A' |
820 |
763 |
78.47 |
|
|
|
| 5 |
A' |
650 |
605 |
5.30 |
|
|
|
| 6 |
A' |
454 |
422 |
0.19 |
|
|
|
| 7 |
A' |
266 |
248 |
0.18 |
|
|
|
| 8 |
A" |
678 |
631 |
19.89 |
|
|
|
| 9 |
A" |
107 |
100 |
0.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3280.8 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3052.8 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.