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 |
2915 |
2759 |
246.42 |
|
|
|
| 2 |
A1 |
1554 |
1471 |
112.29 |
|
|
|
| 3 |
A1 |
1243 |
1176 |
270.59 |
|
|
|
| 4 |
A1 |
494 |
468 |
42.42 |
|
|
|
| 5 |
E |
2938 |
2780 |
161.03 |
|
|
|
| 5 |
E |
2938 |
2780 |
161.03 |
|
|
|
| 6 |
E |
1553 |
1470 |
3.13 |
|
|
|
| 6 |
E |
1553 |
1470 |
3.13 |
|
|
|
| 7 |
E |
1217 |
1152 |
0.35 |
|
|
|
| 7 |
E |
1217 |
1152 |
0.35 |
|
|
|
| 8 |
E |
107 |
101 |
38.50 |
|
|
|
| 8 |
E |
107 |
101 |
38.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8917.3 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8440.2 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.