Vibrational Frequencies calculated at B2PLYP=FULL/Def2TZVPP
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 |
3090 |
3090 |
42.85 |
111.46 |
0.09 |
0.16 |
2 |
A1 |
1554 |
1554 |
0.73 |
3.76 |
0.73 |
0.85 |
3 |
A1 |
1122 |
1122 |
101.46 |
4.59 |
0.22 |
0.36 |
4 |
A1 |
530 |
530 |
4.71 |
1.56 |
0.66 |
0.80 |
5 |
A2 |
1288 |
1288 |
0.00 |
6.72 |
0.75 |
0.86 |
6 |
B1 |
3165 |
3165 |
36.37 |
41.98 |
0.75 |
0.86 |
7 |
B1 |
1199 |
1199 |
18.26 |
1.43 |
0.75 |
0.86 |
8 |
B2 |
1479 |
1479 |
17.01 |
1.90 |
0.75 |
0.86 |
9 |
B2 |
1097 |
1097 |
249.40 |
2.72 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7262.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7262.1 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.