Vibrational Frequencies calculated at CCD/6-31G(2df,p)
| 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 |
3300 |
3125 |
6.54 |
|
|
|
| 2 |
A1 |
1833 |
1736 |
42.05 |
|
|
|
| 3 |
A1 |
1323 |
1253 |
31.76 |
|
|
|
| 4 |
A1 |
1058 |
1003 |
54.26 |
|
|
|
| 5 |
A1 |
230 |
218 |
2.44 |
|
|
|
| 6 |
A2 |
881 |
834 |
0.00 |
|
|
|
| 7 |
A2 |
518 |
490 |
0.00 |
|
|
|
| 8 |
B1 |
817 |
773 |
28.47 |
|
|
|
| 9 |
B2 |
3274 |
3101 |
2.13 |
|
|
|
| 10 |
B2 |
1447 |
1371 |
36.26 |
|
|
|
| 11 |
B2 |
1192 |
1129 |
93.84 |
|
|
|
| 12 |
B2 |
788 |
747 |
27.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8330.0 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 7890.2 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.