Vibrational Frequencies calculated at QCISD/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' |
3196 |
3043 |
28.09 |
|
|
|
| 2 |
A' |
1397 |
1331 |
97.37 |
|
|
|
| 3 |
A' |
1159 |
1104 |
211.79 |
|
|
|
| 4 |
A' |
848 |
807 |
135.59 |
|
|
|
| 5 |
A' |
596 |
568 |
8.10 |
|
|
|
| 6 |
A' |
418 |
398 |
0.73 |
|
|
|
| 7 |
A" |
1424 |
1356 |
39.94 |
|
|
|
| 8 |
A" |
1201 |
1144 |
196.92 |
|
|
|
| 9 |
A" |
371 |
353 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5305.1 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 5052.1 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.