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 |
2970 |
2816 |
55.09 |
152.19 |
0.17 |
0.29 |
2 |
A1 |
1823 |
1729 |
82.42 |
1.92 |
0.35 |
0.52 |
3 |
A1 |
1576 |
1495 |
6.81 |
16.01 |
0.59 |
0.74 |
4 |
B1 |
1208 |
1146 |
1.69 |
2.14 |
0.75 |
0.86 |
5 |
B2 |
3028 |
2872 |
154.81 |
75.65 |
0.75 |
0.86 |
6 |
B2 |
1289 |
1223 |
11.54 |
7.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5946.9 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5640.0 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.