Vibrational Frequencies calculated at B2PLYP=FULL/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2497 |
2377 |
0.00 |
385.16 |
0.34 |
0.51 |
2 |
Σg |
1450 |
1380 |
0.00 |
41.07 |
0.34 |
0.50 |
3 |
Σg |
562 |
535 |
0.00 |
7.13 |
0.27 |
0.42 |
4 |
Σu |
2379 |
2265 |
191.10 |
0.00 |
0.00 |
0.00 |
5 |
Σu |
1097 |
1045 |
176.16 |
0.00 |
0.00 |
0.00 |
6 |
Πg |
393 |
374 |
0.00 |
48.32 |
0.75 |
0.86 |
6 |
Πg |
393 |
374 |
0.00 |
48.32 |
0.75 |
0.86 |
7 |
Πg |
297 |
283 |
0.00 |
3.43 |
0.75 |
0.86 |
7 |
Πg |
297 |
283 |
0.00 |
3.42 |
0.75 |
0.86 |
8 |
Πu |
410 |
390 |
2.31 |
0.00 |
0.00 |
0.00 |
8 |
Πu |
410 |
390 |
2.31 |
0.00 |
0.75 |
0.86 |
9 |
Πu |
88 |
84 |
0.23 |
0.00 |
0.75 |
0.86 |
9 |
Πu |
88 |
84 |
0.23 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 5180.7 cm
-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 4932.0 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.