Vibrational Frequencies calculated at B2PLYP=FULL/daug-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' |
1207 |
1207 |
9.26 |
31.92 |
0.26 |
0.41 |
2 |
A' |
1081 |
1081 |
143.11 |
9.23 |
0.28 |
0.44 |
3 |
A' |
288 |
288 |
35.67 |
6.30 |
0.54 |
0.70 |
Unscaled Zero Point Vibrational Energy (zpe) 1287.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1287.6 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.