Vibrational Frequencies calculated at MP2/SDD
| 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 |
1520 |
1467 |
0.00 |
10.44 |
0.36 |
0.53 |
| 2 |
Ag |
245 |
237 |
0.00 |
12.27 |
0.27 |
0.42 |
| 3 |
Ag |
143 |
138 |
0.00 |
5.23 |
0.66 |
0.80 |
| 4 |
Au |
52 |
50 |
0.00 |
0.00 |
0.75 |
0.86 |
| 5 |
B1u |
589 |
569 |
17.59 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
187 |
180 |
0.31 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
479 |
462 |
0.00 |
0.00 |
0.75 |
0.86 |
| 8 |
B2u |
717 |
692 |
85.74 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
114 |
110 |
0.14 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
847 |
818 |
0.00 |
13.56 |
0.75 |
0.86 |
| 11 |
B3g |
202 |
195 |
0.00 |
5.32 |
0.75 |
0.86 |
| 12 |
B3u |
244 |
236 |
5.72 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2668.9 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2576.3 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.