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 |
3790 |
3594 |
39.39 |
|
|
|
2 |
A |
3313 |
3142 |
25.01 |
|
|
|
3 |
A |
3166 |
3003 |
26.92 |
|
|
|
4 |
A |
1529 |
1450 |
10.63 |
|
|
|
5 |
A |
1395 |
1323 |
35.59 |
|
|
|
6 |
A |
1223 |
1160 |
88.04 |
|
|
|
7 |
A |
1085 |
1029 |
51.75 |
|
|
|
8 |
A |
727 |
689 |
54.13 |
|
|
|
9 |
A |
460 |
436 |
109.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8343.7 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 7913.1 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.