Vibrational Frequencies calculated at CCD/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 |
A1 |
2877 |
2760 |
229.18 |
|
|
|
| 2 |
A1 |
1532 |
1470 |
99.37 |
|
|
|
| 3 |
A1 |
1154 |
1107 |
209.14 |
|
|
|
| 4 |
A1 |
491 |
471 |
31.87 |
|
|
|
| 5 |
E |
2897 |
2779 |
164.01 |
|
|
|
| 5 |
E |
2897 |
2779 |
164.01 |
|
|
|
| 6 |
E |
1550 |
1487 |
3.11 |
|
|
|
| 6 |
E |
1550 |
1487 |
3.11 |
|
|
|
| 7 |
E |
1181 |
1133 |
0.55 |
|
|
|
| 7 |
E |
1181 |
1133 |
0.55 |
|
|
|
| 8 |
E |
122 |
117 |
50.68 |
|
|
|
| 8 |
E |
122 |
117 |
50.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8776.0 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 8420.6 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.