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 |
A' |
3751 |
3751 |
85.04 |
48.55 |
0.28 |
0.44 |
2 |
A' |
1791 |
1791 |
279.30 |
2.17 |
0.71 |
0.83 |
3 |
A' |
1352 |
1352 |
310.95 |
8.06 |
0.21 |
0.34 |
4 |
A' |
1337 |
1337 |
30.15 |
5.76 |
0.58 |
0.73 |
5 |
A' |
904 |
904 |
167.37 |
10.47 |
0.11 |
0.19 |
6 |
A' |
649 |
649 |
4.50 |
7.09 |
0.48 |
0.65 |
7 |
A' |
578 |
578 |
10.24 |
2.88 |
0.68 |
0.81 |
8 |
A" |
760 |
760 |
12.66 |
0.07 |
0.75 |
0.86 |
9 |
A" |
501 |
501 |
131.68 |
3.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5811.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5811.0 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.