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 |
A |
3208 |
3039 |
1.84 |
|
|
|
2 |
A |
1384 |
1310 |
16.45 |
|
|
|
3 |
A |
1274 |
1206 |
65.84 |
|
|
|
4 |
A |
1176 |
1114 |
148.15 |
|
|
|
5 |
A |
828 |
784 |
167.10 |
|
|
|
6 |
A |
697 |
660 |
31.52 |
|
|
|
7 |
A |
436 |
413 |
0.82 |
|
|
|
8 |
A |
332 |
314 |
0.44 |
|
|
|
9 |
A |
233 |
221 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4783.2 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4530.7 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.