Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
| 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' |
3796 |
3796 |
80.65 |
|
|
|
| 2 |
A' |
1033 |
1033 |
0.00 |
|
|
|
| 3 |
A' |
725 |
725 |
0.00 |
|
|
|
| 4 |
A" |
347 |
347 |
142.49 |
|
|
|
| 5 |
A" |
243 |
243 |
71.82 |
|
|
|
| 6 |
E' |
3796 |
3796 |
80.65 |
|
|
|
| 6 |
E' |
3787 |
3787 |
0.00 |
|
|
|
| 7 |
E' |
1134 |
1134 |
54.42 |
|
|
|
| 7 |
E' |
1134 |
1134 |
54.43 |
|
|
|
| 8 |
E' |
955 |
955 |
111.79 |
|
|
|
| 8 |
E' |
955 |
955 |
111.79 |
|
|
|
| 9 |
E' |
218 |
218 |
23.09 |
|
|
|
| 9 |
E' |
218 |
218 |
23.09 |
|
|
|
| 10 |
E" |
364 |
364 |
0.00 |
|
|
|
| 10 |
E" |
364 |
364 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9536.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9536.2 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.