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 |
A' |
2931 |
2819 |
128.63 |
261.43 |
0.32 |
0.49 |
2 |
A' |
1604 |
1543 |
66.13 |
10.86 |
0.47 |
0.64 |
3 |
A' |
1537 |
1478 |
6.29 |
14.69 |
0.49 |
0.66 |
Unscaled Zero Point Vibrational Energy (zpe) 3036.1 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2920.1 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.