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 |
3165 |
3036 |
5.43 |
|
|
|
| 2 |
A1 |
1495 |
1434 |
0.04 |
|
|
|
| 3 |
A1 |
643 |
617 |
12.00 |
|
|
|
| 4 |
A1 |
264 |
254 |
0.99 |
|
|
|
| 5 |
A2 |
1181 |
1133 |
0.00 |
|
|
|
| 6 |
B1 |
3259 |
3127 |
0.47 |
|
|
|
| 7 |
B1 |
894 |
858 |
2.08 |
|
|
|
| 8 |
B2 |
1319 |
1266 |
40.10 |
|
|
|
| 9 |
B2 |
699 |
671 |
91.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6459.4 cm
-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 6197.8 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.