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 |
A1 |
725 |
725 |
51.02 |
17.62 |
0.00 |
0.01 |
2 |
A1 |
527 |
527 |
0.46 |
15.73 |
0.51 |
0.67 |
3 |
A1 |
383 |
383 |
33.27 |
3.35 |
0.31 |
0.48 |
4 |
A1 |
92 |
92 |
0.62 |
1.20 |
0.73 |
0.84 |
5 |
A2 |
352 |
352 |
0.00 |
4.02 |
0.75 |
0.86 |
6 |
B1 |
757 |
757 |
94.22 |
7.00 |
0.75 |
0.86 |
7 |
B1 |
278 |
278 |
17.03 |
0.10 |
0.75 |
0.86 |
8 |
B2 |
777 |
777 |
298.82 |
1.59 |
0.75 |
0.86 |
9 |
B2 |
386 |
386 |
6.78 |
1.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2138.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2138.6 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.