Vibrational Frequencies calculated at CID/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' |
1994 |
1842 |
311.60 |
|
|
|
2 |
A' |
1933 |
1786 |
420.48 |
|
|
|
3 |
A' |
1516 |
1400 |
160.85 |
|
|
|
4 |
A' |
868 |
802 |
13.07 |
|
|
|
5 |
A' |
804 |
742 |
46.85 |
|
|
|
6 |
A' |
378 |
349 |
40.32 |
|
|
|
7 |
A' |
319 |
294 |
1.52 |
|
|
|
8 |
A" |
598 |
553 |
18.44 |
|
|
|
9 |
A" |
134 |
124 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4272.0 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3946.0 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.