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' |
974 |
933 |
0.00 |
32.15 |
0.10 |
0.18 |
2 |
A2" |
452 |
433 |
29.98 |
0.00 |
0.75 |
0.86 |
3 |
E' |
1310 |
1255 |
148.65 |
6.94 |
0.75 |
0.86 |
3 |
E' |
1310 |
1255 |
148.64 |
6.94 |
0.75 |
0.86 |
4 |
E' |
479 |
459 |
27.41 |
5.12 |
0.75 |
0.86 |
4 |
E' |
479 |
459 |
27.41 |
5.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2501.2 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2397.4 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.