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 |
3181 |
3013 |
4.77 |
|
|
|
| 2 |
A1 |
1502 |
1423 |
0.01 |
|
|
|
| 3 |
A1 |
744 |
705 |
12.47 |
|
|
|
| 4 |
A1 |
291 |
276 |
0.56 |
|
|
|
| 5 |
A2 |
1209 |
1145 |
0.00 |
|
|
|
| 6 |
B1 |
3262 |
3090 |
0.10 |
|
|
|
| 7 |
B1 |
925 |
876 |
1.14 |
|
|
|
| 8 |
B2 |
1331 |
1261 |
44.68 |
|
|
|
| 9 |
B2 |
815 |
772 |
110.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6630.0 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 6279.9 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.