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' |
3034 |
2872 |
34.89 |
|
|
|
2 |
A' |
1869 |
1769 |
242.28 |
|
|
|
3 |
A' |
1407 |
1332 |
10.34 |
|
|
|
4 |
A' |
1090 |
1031 |
93.66 |
|
|
|
5 |
A' |
540 |
511 |
40.54 |
|
|
|
6 |
A" |
1031 |
976 |
0.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4485.5 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4245.5 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.