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' |
3158 |
2991 |
26.12 |
|
|
|
2 |
A' |
1958 |
1855 |
242.70 |
|
|
|
3 |
A' |
1440 |
1364 |
2.58 |
|
|
|
4 |
A' |
1180 |
1117 |
218.46 |
|
|
|
5 |
A' |
696 |
660 |
21.30 |
|
|
|
6 |
A" |
1084 |
1027 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4757.7 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 4506.5 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.