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' |
2999 |
2999 |
6.21 |
|
|
|
2 |
A' |
2241 |
2241 |
1.57 |
|
|
|
3 |
A' |
1110 |
1110 |
14.47 |
|
|
|
4 |
A' |
717 |
717 |
0.12 |
|
|
|
5 |
A' |
338 |
338 |
3.34 |
|
|
|
6 |
A" |
373 |
373 |
1.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3889.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3889.0 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.