Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
2984 |
2984 |
0.00 |
210.12 |
0.28 |
0.43 |
2 |
Ag |
1800 |
1800 |
0.00 |
36.24 |
0.49 |
0.65 |
3 |
Ag |
1388 |
1388 |
0.00 |
12.67 |
0.48 |
0.65 |
4 |
Ag |
1088 |
1088 |
0.00 |
8.65 |
0.70 |
0.82 |
5 |
Ag |
559 |
559 |
0.00 |
4.52 |
0.31 |
0.47 |
6 |
Au |
831 |
831 |
0.46 |
0.00 |
0.00 |
0.00 |
7 |
Au |
146 |
146 |
27.41 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
1089 |
1089 |
0.00 |
7.02 |
0.75 |
0.86 |
9 |
Bu |
2979 |
2979 |
131.57 |
0.00 |
0.29 |
0.45 |
10 |
Bu |
1791 |
1791 |
141.66 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1347 |
1347 |
7.63 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
323 |
323 |
48.22 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8161.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8161.6 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.