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 |
3061 |
2903 |
102.95 |
343.90 |
0.15 |
0.25 |
2 |
A1 |
1785 |
1693 |
5.21 |
32.91 |
0.23 |
0.37 |
3 |
A1 |
1632 |
1548 |
30.20 |
16.66 |
0.49 |
0.66 |
4 |
B1 |
1004 |
952 |
120.44 |
3.68 |
0.75 |
0.86 |
5 |
B2 |
3030 |
2873 |
172.78 |
359.55 |
0.75 |
0.86 |
6 |
B2 |
1350 |
1280 |
9.31 |
21.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5931.2 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5625.1 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.