Vibrational Frequencies calculated at CCD/3-21G*
| 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' |
3182 |
3043 |
27.80 |
|
|
|
| 2 |
A' |
1395 |
1334 |
80.75 |
|
|
|
| 3 |
A' |
1118 |
1069 |
157.02 |
|
|
|
| 4 |
A' |
781 |
747 |
157.30 |
|
|
|
| 5 |
A' |
563 |
539 |
15.06 |
|
|
|
| 6 |
A' |
390 |
373 |
0.25 |
|
|
|
| 7 |
A" |
1445 |
1382 |
33.62 |
|
|
|
| 8 |
A" |
1210 |
1158 |
119.20 |
|
|
|
| 9 |
A" |
353 |
338 |
2.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5218.4 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4991.4 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.