Vibrational Frequencies calculated at B2PLYP=FULL/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 |
2999 |
2875 |
121.86 |
405.18 |
0.14 |
0.25 |
2 |
A1 |
1726 |
1654 |
8.29 |
37.67 |
0.20 |
0.33 |
3 |
A1 |
1628 |
1560 |
33.54 |
21.18 |
0.48 |
0.65 |
4 |
B1 |
992 |
951 |
90.34 |
3.30 |
0.75 |
0.86 |
5 |
B2 |
2956 |
2833 |
202.11 |
468.78 |
0.75 |
0.86 |
6 |
B2 |
1322 |
1267 |
3.76 |
17.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5811.5 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 5570.3 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.