Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
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' |
3462 |
3462 |
4.86 |
|
|
|
2 |
A' |
3163 |
3163 |
42.08 |
|
|
|
3 |
A' |
3053 |
3053 |
54.94 |
|
|
|
4 |
A' |
1707 |
1707 |
17.63 |
|
|
|
5 |
A' |
1513 |
1513 |
6.02 |
|
|
|
6 |
A' |
1407 |
1407 |
44.22 |
|
|
|
7 |
A' |
1100 |
1100 |
36.42 |
|
|
|
8 |
A" |
1189 |
1189 |
54.61 |
|
|
|
9 |
A" |
1096 |
1096 |
14.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8845.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8845.3 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.