Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
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' |
3188 |
3035 |
6.55 |
|
|
|
2 |
A' |
1563 |
1488 |
6.31 |
|
|
|
3 |
A' |
1179 |
1123 |
55.18 |
|
|
|
4 |
A' |
491 |
467 |
59.67 |
|
|
|
5 |
A" |
3341 |
3180 |
23.81 |
|
|
|
6 |
A" |
1186 |
1129 |
5.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5473.5 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 5210.7 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.