Vibrational Frequencies calculated at MP2=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 |
1586 |
1494 |
0.00 |
4.97 |
0.23 |
0.38 |
2 |
Ag |
274 |
258 |
0.00 |
8.49 |
0.17 |
0.28 |
3 |
Ag |
154 |
145 |
0.00 |
2.08 |
0.66 |
0.80 |
4 |
Au |
60 |
57 |
0.00 |
0.00 |
0.75 |
0.00 |
5 |
B1u |
647 |
610 |
25.23 |
0.00 |
0.32 |
0.48 |
6 |
B1u |
198 |
186 |
0.08 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
479 |
451 |
0.00 |
0.48 |
0.75 |
0.86 |
8 |
B2u |
790 |
744 |
102.93 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
126 |
119 |
0.17 |
0.00 |
0.75 |
0.86 |
10 |
B3g |
907 |
854 |
0.00 |
0.13 |
0.75 |
0.86 |
11 |
B3g |
219 |
206 |
0.00 |
2.44 |
0.75 |
0.86 |
12 |
B3u |
251 |
236 |
1.41 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2844.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2679.9 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.