Vibrational Frequencies calculated at B2PLYP=FULL/cc-pV(T+d)Z
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 |
2730 |
2730 |
0.12 |
150.71 |
0.12 |
0.22 |
2 |
A1 |
1223 |
1223 |
0.76 |
14.71 |
0.73 |
0.85 |
3 |
B2 |
2744 |
2744 |
0.21 |
87.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3348.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3348.4 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.