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 |
A' |
3238 |
3036 |
0.72 |
|
|
|
| 2 |
A' |
3137 |
2942 |
26.31 |
|
|
|
| 3 |
A' |
2008 |
1883 |
215.22 |
|
|
|
| 4 |
A' |
1565 |
1467 |
0.15 |
|
|
|
| 5 |
A' |
1250 |
1172 |
17.55 |
|
|
|
| 6 |
A' |
925 |
867 |
403.54 |
|
|
|
| 7 |
A' |
774 |
726 |
69.10 |
|
|
|
| 8 |
A' |
484 |
454 |
33.00 |
|
|
|
| 9 |
A" |
3353 |
3144 |
5.46 |
|
|
|
| 10 |
A" |
1184 |
1110 |
9.13 |
|
|
|
| 11 |
A" |
998 |
935 |
7.26 |
|
|
|
| 12 |
A" |
342 |
321 |
3.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9628.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 9028.0 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.