Vibrational Frequencies calculated at B2PLYP=FULL/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' |
3203 |
3203 |
3.57 |
|
|
|
2 |
A' |
1492 |
1492 |
0.07 |
|
|
|
3 |
A' |
1288 |
1288 |
54.93 |
|
|
|
4 |
A' |
664 |
664 |
105.11 |
|
|
|
5 |
A' |
573 |
573 |
28.45 |
|
|
|
6 |
A' |
216 |
216 |
0.38 |
|
|
|
7 |
A" |
3306 |
3306 |
0.00 |
|
|
|
8 |
A" |
1162 |
1162 |
0.01 |
|
|
|
9 |
A" |
860 |
860 |
5.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6381.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6381.5 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.