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 |
1598 |
0.00 |
36.96 |
0.31 |
0.48 |
2 |
Ag |
269 |
269 |
0.00 |
11.31 |
0.14 |
0.25 |
3 |
Ag |
151 |
151 |
0.00 |
2.44 |
0.64 |
0.78 |
4 |
Au |
59 |
59 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
B1u |
636 |
636 |
31.19 |
0.00 |
0.24 |
0.38 |
6 |
B1u |
194 |
194 |
0.12 |
0.00 |
0.61 |
0.76 |
7 |
B2g |
490 |
490 |
0.00 |
1.30 |
0.75 |
0.86 |
8 |
B2u |
764 |
764 |
115.98 |
0.00 |
0.34 |
0.50 |
9 |
B2u |
123 |
123 |
0.19 |
0.00 |
0.33 |
0.50 |
10 |
B3g |
886 |
886 |
0.00 |
1.24 |
0.75 |
0.86 |
11 |
B3g |
216 |
216 |
0.00 |
2.86 |
0.75 |
0.86 |
12 |
B3u |
248 |
248 |
1.49 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2817.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2817.0 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.