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' |
3799 |
3799 |
48.08 |
49.01 |
0.30 |
0.46 |
2 |
A' |
2760 |
2760 |
20.49 |
38.47 |
0.60 |
0.75 |
3 |
A' |
2669 |
2669 |
23.54 |
65.97 |
0.05 |
0.10 |
4 |
A' |
1292 |
1292 |
13.89 |
9.48 |
0.71 |
0.83 |
5 |
A' |
1168 |
1168 |
127.19 |
20.49 |
0.75 |
0.86 |
6 |
A' |
1129 |
1129 |
227.47 |
11.83 |
0.75 |
0.86 |
7 |
A' |
865 |
865 |
4.83 |
6.62 |
0.30 |
0.46 |
8 |
A' |
746 |
746 |
74.61 |
3.94 |
0.71 |
0.83 |
9 |
A" |
2709 |
2709 |
46.33 |
40.37 |
0.75 |
0.86 |
10 |
A" |
1131 |
1131 |
76.20 |
20.77 |
0.75 |
0.86 |
11 |
A" |
757 |
757 |
75.83 |
8.27 |
0.75 |
0.86 |
12 |
A" |
294 |
294 |
57.86 |
7.87 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9658.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9658.6 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.