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 |
3202 |
3202 |
4.06 |
95.95 |
0.09 |
0.17 |
2 |
A1 |
1498 |
1498 |
0.01 |
15.09 |
0.75 |
0.85 |
3 |
A1 |
650 |
650 |
15.39 |
19.76 |
0.13 |
0.22 |
4 |
A1 |
266 |
266 |
0.95 |
10.96 |
0.57 |
0.72 |
5 |
A2 |
1184 |
1184 |
0.00 |
18.19 |
0.75 |
0.86 |
6 |
B1 |
3305 |
3305 |
0.02 |
57.15 |
0.75 |
0.86 |
7 |
B1 |
902 |
902 |
2.63 |
6.11 |
0.75 |
0.86 |
8 |
B2 |
1320 |
1320 |
45.83 |
4.07 |
0.75 |
0.86 |
9 |
B2 |
681 |
681 |
145.28 |
9.69 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6505.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6505.0 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.