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' |
3211 |
3042 |
3.46 |
|
|
|
| 2 |
A' |
1391 |
1317 |
20.34 |
|
|
|
| 3 |
A' |
1188 |
1125 |
159.00 |
|
|
|
| 4 |
A' |
764 |
724 |
35.74 |
|
|
|
| 5 |
A' |
470 |
446 |
1.58 |
|
|
|
| 6 |
A' |
283 |
268 |
0.20 |
|
|
|
| 7 |
A" |
1301 |
1233 |
62.60 |
|
|
|
| 8 |
A" |
855 |
809 |
207.71 |
|
|
|
| 9 |
A" |
379 |
359 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4921.0 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4661.2 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.