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 |
2908 |
2709 |
280.11 |
|
|
|
| 2 |
A1 |
1592 |
1483 |
173.82 |
|
|
|
| 3 |
A1 |
1180 |
1099 |
255.47 |
|
|
|
| 4 |
A1 |
530 |
494 |
21.84 |
|
|
|
| 5 |
E |
2896 |
2698 |
173.86 |
|
|
|
| 5 |
E |
2896 |
2698 |
173.86 |
|
|
|
| 6 |
E |
1613 |
1502 |
5.47 |
|
|
|
| 6 |
E |
1613 |
1502 |
5.47 |
|
|
|
| 7 |
E |
1223 |
1139 |
1.47 |
|
|
|
| 7 |
E |
1223 |
1139 |
1.47 |
|
|
|
| 8 |
E |
127 |
119 |
36.86 |
|
|
|
| 8 |
E |
127 |
119 |
36.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8962.7 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8349.7 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.