Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3077 |
3077 |
91.44 |
309.32 |
0.14 |
0.24 |
2 |
A1 |
1756 |
1756 |
2.51 |
28.73 |
0.23 |
0.38 |
3 |
A1 |
1626 |
1626 |
26.81 |
12.51 |
0.58 |
0.74 |
4 |
B1 |
1012 |
1012 |
97.73 |
3.05 |
0.75 |
0.86 |
5 |
B2 |
3056 |
3056 |
129.82 |
321.45 |
0.75 |
0.86 |
6 |
B2 |
1342 |
1342 |
5.37 |
14.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5934.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5934.8 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.