Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
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' |
3586 |
3586 |
1.44 |
40.35 |
0.73 |
0.84 |
2 |
A' |
3464 |
3464 |
0.01 |
59.66 |
0.19 |
0.32 |
3 |
A' |
3425 |
3425 |
25.60 |
26.99 |
0.20 |
0.33 |
4 |
A' |
1783 |
1783 |
3.12 |
11.29 |
0.14 |
0.25 |
5 |
A' |
1533 |
1533 |
2.87 |
23.27 |
0.45 |
0.62 |
6 |
A' |
1473 |
1473 |
5.37 |
6.80 |
0.15 |
0.27 |
7 |
A' |
1359 |
1359 |
0.89 |
8.25 |
0.66 |
0.79 |
8 |
A' |
1147 |
1147 |
28.35 |
11.98 |
0.73 |
0.84 |
9 |
A' |
893 |
893 |
33.10 |
0.83 |
0.44 |
0.61 |
10 |
A' |
552 |
552 |
0.05 |
5.03 |
0.34 |
0.50 |
11 |
A' |
314 |
314 |
0.08 |
0.22 |
0.74 |
0.85 |
12 |
A" |
1085 |
1085 |
12.41 |
0.16 |
0.75 |
0.86 |
13 |
A" |
1011 |
1011 |
12.90 |
0.17 |
0.75 |
0.86 |
14 |
A" |
625 |
625 |
0.25 |
5.39 |
0.75 |
0.86 |
15 |
A" |
134 |
134 |
0.49 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11191.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11191.9 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.