Vibrational Frequencies calculated at B2PLYP=FULL/6-31G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Ag |
1598 |
1516 |
0.00 |
36.96 |
0.31 |
0.48 |
| 2 |
Ag |
269 |
255 |
0.00 |
11.31 |
0.14 |
0.25 |
| 3 |
Ag |
151 |
143 |
0.00 |
2.44 |
0.64 |
0.78 |
| 4 |
Au |
59 |
56 |
0.00 |
0.00 |
0.75 |
0.86 |
| 5 |
B1u |
636 |
603 |
31.19 |
0.00 |
0.23 |
0.38 |
| 6 |
B1u |
194 |
184 |
0.12 |
0.00 |
0.74 |
0.85 |
| 7 |
B2g |
490 |
464 |
0.00 |
1.30 |
0.75 |
0.86 |
| 8 |
B2u |
764 |
725 |
115.98 |
0.00 |
0.34 |
0.50 |
| 9 |
B2u |
123 |
117 |
0.19 |
0.00 |
0.33 |
0.50 |
| 10 |
B3g |
886 |
840 |
0.00 |
1.24 |
0.75 |
0.86 |
| 11 |
B3g |
216 |
205 |
0.00 |
2.86 |
0.75 |
0.86 |
| 12 |
B3u |
248 |
236 |
1.49 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2817.0 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 2671.6 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.