Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ
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 |
3144 |
3024 |
5.72 |
101.44 |
0.05 |
0.09 |
2 |
A1 |
1440 |
1385 |
0.02 |
6.46 |
0.68 |
0.81 |
3 |
A1 |
711 |
684 |
11.71 |
18.10 |
0.07 |
0.13 |
4 |
A1 |
283 |
272 |
0.43 |
4.33 |
0.42 |
0.59 |
5 |
A2 |
1165 |
1120 |
0.00 |
1.81 |
0.75 |
0.86 |
6 |
B1 |
3234 |
3111 |
0.34 |
48.88 |
0.75 |
0.86 |
7 |
B1 |
898 |
864 |
1.22 |
0.47 |
0.75 |
0.86 |
8 |
B2 |
1272 |
1224 |
39.15 |
0.01 |
0.75 |
0.86 |
9 |
B2 |
744 |
715 |
145.11 |
4.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6445.0 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 6198.8 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.