Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
3155 |
3155 |
5.55 |
81.89 |
0.08 |
0.15 |
2 |
A1 |
1481 |
1481 |
0.02 |
10.16 |
0.75 |
0.86 |
3 |
A1 |
724 |
724 |
12.97 |
13.36 |
0.08 |
0.16 |
4 |
A1 |
285 |
285 |
0.50 |
4.93 |
0.49 |
0.66 |
5 |
A2 |
1187 |
1187 |
0.00 |
6.81 |
0.75 |
0.86 |
6 |
B1 |
3238 |
3238 |
0.04 |
51.76 |
0.75 |
0.86 |
7 |
B1 |
913 |
913 |
1.27 |
1.99 |
0.75 |
0.86 |
8 |
B2 |
1303 |
1303 |
46.73 |
1.79 |
0.75 |
0.86 |
9 |
B2 |
767 |
767 |
139.72 |
4.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6526.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6526.2 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.