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 |
2939 |
2735 |
208.42 |
|
|
|
| 2 |
A1 |
1587 |
1477 |
123.25 |
|
|
|
| 3 |
A1 |
1162 |
1081 |
219.64 |
|
|
|
| 4 |
A1 |
556 |
517 |
23.07 |
|
|
|
| 5 |
E |
2938 |
2734 |
152.33 |
|
|
|
| 5 |
E |
2938 |
2733 |
152.33 |
|
|
|
| 6 |
E |
1614 |
1501 |
3.12 |
|
|
|
| 6 |
E |
1614 |
1501 |
3.12 |
|
|
|
| 7 |
E |
1217 |
1133 |
1.11 |
|
|
|
| 7 |
E |
1217 |
1133 |
1.11 |
|
|
|
| 8 |
E |
158 |
147 |
39.95 |
|
|
|
| 8 |
E |
158 |
147 |
39.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9048.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8419.2 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.