Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*
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' |
3491 |
3491 |
19.09 |
62.08 |
0.23 |
0.38 |
2 |
A' |
1063 |
1063 |
47.01 |
5.58 |
0.73 |
0.84 |
3 |
A' |
609 |
609 |
0.68 |
25.14 |
0.09 |
0.17 |
4 |
A' |
291 |
291 |
0.01 |
11.72 |
0.45 |
0.62 |
5 |
A" |
1399 |
1399 |
0.01 |
4.21 |
0.75 |
0.86 |
6 |
A" |
659 |
659 |
78.01 |
12.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3755.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3755.8 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.