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 |
A1 |
1209 |
1163 |
496.38 |
0.44 |
0.72 |
0.84 |
2 |
A1 |
679 |
653 |
24.53 |
8.40 |
0.03 |
0.06 |
3 |
A1 |
408 |
393 |
9.10 |
1.29 |
0.41 |
0.58 |
4 |
B1 |
594 |
572 |
46.14 |
0.46 |
0.75 |
0.86 |
5 |
B2 |
1375 |
1323 |
328.33 |
0.87 |
0.75 |
0.86 |
6 |
B2 |
336 |
323 |
2.28 |
0.89 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2300.3 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 2212.4 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.