Vibrational Frequencies calculated at CCD/6-31+G**
| 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 |
2727 |
2569 |
39.95 |
|
|
|
| 2 |
A1 |
2267 |
2136 |
111.54 |
|
|
|
| 3 |
A1 |
1456 |
1372 |
67.32 |
|
|
|
| 4 |
A1 |
1056 |
995 |
1.23 |
|
|
|
| 5 |
A2 |
907 |
855 |
0.00 |
|
|
|
| 6 |
B1 |
2849 |
2685 |
94.24 |
|
|
|
| 7 |
B1 |
1100 |
1036 |
1.79 |
|
|
|
| 8 |
B2 |
2117 |
1995 |
0.72 |
|
|
|
| 9 |
B2 |
758 |
714 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7618.0 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7178.4 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.