Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
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' |
3535 |
3535 |
20.05 |
103.29 |
0.13 |
0.23 |
2 |
A' |
2299 |
2299 |
83.09 |
144.69 |
0.03 |
0.06 |
3 |
A' |
2260 |
2260 |
217.78 |
77.46 |
0.43 |
0.60 |
4 |
A' |
1680 |
1680 |
48.32 |
7.93 |
0.72 |
0.84 |
5 |
A' |
1070 |
1070 |
299.34 |
19.75 |
0.73 |
0.85 |
6 |
A' |
940 |
940 |
120.30 |
19.43 |
0.66 |
0.80 |
7 |
A' |
898 |
898 |
35.29 |
11.58 |
0.46 |
0.63 |
8 |
A' |
755 |
755 |
49.18 |
16.57 |
0.68 |
0.81 |
9 |
A' |
476 |
476 |
298.82 |
1.34 |
0.29 |
0.45 |
10 |
A" |
3630 |
3630 |
21.63 |
69.08 |
0.75 |
0.86 |
11 |
A" |
2301 |
2301 |
176.67 |
60.71 |
0.75 |
0.86 |
12 |
A" |
1034 |
1034 |
62.45 |
27.54 |
0.75 |
0.86 |
13 |
A" |
960 |
960 |
122.46 |
2.53 |
0.75 |
0.86 |
14 |
A" |
655 |
655 |
12.80 |
2.71 |
0.75 |
0.86 |
15 |
A" |
47 |
47 |
0.31 |
2.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11268.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11268.8 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.