Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G*
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 |
3625 |
3625 |
18.41 |
108.71 |
0.14 |
0.24 |
2 |
A1 |
2587 |
2587 |
97.41 |
115.21 |
0.13 |
0.22 |
3 |
A1 |
1708 |
1708 |
76.30 |
3.68 |
0.75 |
0.86 |
4 |
A1 |
1370 |
1370 |
52.49 |
6.19 |
0.03 |
0.05 |
5 |
A1 |
1163 |
1163 |
0.03 |
14.74 |
0.50 |
0.67 |
6 |
A2 |
883 |
883 |
0.00 |
1.99 |
0.75 |
0.86 |
7 |
B1 |
1016 |
1016 |
30.99 |
1.77 |
0.75 |
0.86 |
8 |
B1 |
610 |
610 |
242.15 |
0.02 |
0.75 |
0.86 |
9 |
B2 |
3723 |
3723 |
18.27 |
62.57 |
0.75 |
0.86 |
10 |
B2 |
2664 |
2664 |
176.19 |
44.78 |
0.75 |
0.86 |
11 |
B2 |
1159 |
1159 |
41.57 |
1.00 |
0.75 |
0.86 |
12 |
B2 |
758 |
758 |
0.08 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10632.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10632.9 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.