Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
Ag |
1584 |
1584 |
0.00 |
32.79 |
0.25 |
0.40 |
2 |
Ag |
274 |
274 |
0.00 |
10.94 |
0.16 |
0.27 |
3 |
Ag |
142 |
142 |
0.00 |
2.67 |
0.68 |
0.81 |
4 |
Au |
62 |
62 |
0.00 |
0.00 |
0.75 |
0.86 |
5 |
B1u |
655 |
655 |
24.96 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
186 |
186 |
0.11 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
515 |
515 |
0.00 |
2.61 |
0.75 |
0.86 |
8 |
B2u |
801 |
801 |
105.26 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
117 |
117 |
0.18 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
924 |
924 |
0.00 |
1.68 |
0.75 |
0.86 |
11 |
B3g |
223 |
223 |
0.00 |
2.87 |
0.75 |
0.86 |
12 |
B3u |
244 |
244 |
2.91 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2862.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2862.9 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.