Vibrational Frequencies calculated at MP2/cc-pVDZ
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 |
1556 |
1483 |
0.00 |
6.36 |
0.16 |
0.28 |
2 |
Ag |
275 |
262 |
0.00 |
8.01 |
0.19 |
0.32 |
3 |
Ag |
150 |
142 |
0.00 |
2.79 |
0.68 |
0.81 |
4 |
Au |
57 |
55 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
650 |
619 |
26.73 |
0.00 |
0.43 |
0.60 |
6 |
B1u |
195 |
185 |
0.13 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
463 |
441 |
0.00 |
0.30 |
0.75 |
0.86 |
8 |
B2u |
800 |
762 |
108.28 |
0.00 |
0.51 |
0.67 |
9 |
B2u |
121 |
115 |
0.17 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
912 |
869 |
0.00 |
0.02 |
0.75 |
0.86 |
11 |
B3g |
217 |
207 |
0.00 |
2.59 |
0.75 |
0.86 |
12 |
B3u |
252 |
240 |
2.78 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2823.5 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2689.4 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.