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' |
3116 |
2981 |
21.40 |
|
|
|
| 2 |
A' |
1588 |
1519 |
0.95 |
|
|
|
| 3 |
A' |
1435 |
1373 |
42.12 |
|
|
|
| 4 |
A' |
1100 |
1052 |
82.54 |
|
|
|
| 5 |
A' |
714 |
683 |
83.23 |
|
|
|
| 6 |
A' |
361 |
345 |
2.09 |
|
|
|
| 7 |
A" |
3179 |
3041 |
16.09 |
|
|
|
| 8 |
A" |
1281 |
1225 |
1.13 |
|
|
|
| 9 |
A" |
1042 |
997 |
1.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6908.3 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 6607.8 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.