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' |
3117 |
2879 |
34.52 |
|
|
|
2 |
A' |
1913 |
1767 |
278.69 |
|
|
|
3 |
A' |
1440 |
1330 |
11.83 |
|
|
|
4 |
A' |
1124 |
1038 |
100.63 |
|
|
|
5 |
A' |
563 |
520 |
43.29 |
|
|
|
6 |
A" |
1067 |
985 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4611.4 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 4259.6 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.