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 |
A1 |
3702 |
3449 |
2.72 |
|
|
|
| 2 |
A1 |
1865 |
1738 |
380.85 |
|
|
|
| 3 |
A1 |
1340 |
1248 |
56.31 |
|
|
|
| 4 |
A1 |
974 |
907 |
15.24 |
|
|
|
| 5 |
A1 |
547 |
510 |
7.37 |
|
|
|
| 6 |
A2 |
514 |
478 |
0.00 |
|
|
|
| 7 |
B1 |
786 |
732 |
105.32 |
|
|
|
| 8 |
B1 |
595 |
554 |
319.34 |
|
|
|
| 9 |
B2 |
3699 |
3446 |
110.72 |
|
|
|
| 10 |
B2 |
1568 |
1461 |
103.70 |
|
|
|
| 11 |
B2 |
1133 |
1055 |
496.79 |
|
|
|
| 12 |
B2 |
615 |
573 |
68.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8668.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8075.6 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.