Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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 |
3170 |
3014 |
7.76 |
91.04 |
0.09 |
0.16 |
2 |
A1 |
1491 |
1418 |
0.05 |
10.12 |
0.73 |
0.84 |
3 |
A1 |
721 |
685 |
13.42 |
16.53 |
0.08 |
0.15 |
4 |
A1 |
289 |
275 |
0.55 |
5.82 |
0.53 |
0.69 |
5 |
A2 |
1203 |
1144 |
0.00 |
9.39 |
0.75 |
0.86 |
6 |
B1 |
3253 |
3093 |
0.00 |
59.48 |
0.75 |
0.86 |
7 |
B1 |
925 |
880 |
1.55 |
2.04 |
0.75 |
0.86 |
8 |
B2 |
1335 |
1270 |
61.02 |
4.12 |
0.75 |
0.86 |
9 |
B2 |
760 |
723 |
153.42 |
5.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6572.7 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6250.6 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.