Vibrational Frequencies calculated at MP2=FULL/aug-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 |
1552 |
1504 |
0.00 |
13.92 |
0.22 |
0.36 |
| 2 |
Ag |
276 |
268 |
0.00 |
9.74 |
0.12 |
0.22 |
| 3 |
Ag |
150 |
145 |
0.00 |
1.68 |
0.56 |
0.72 |
| 4 |
Au |
58 |
56 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
650 |
630 |
22.70 |
0.00 |
0.47 |
0.64 |
| 6 |
B1u |
195 |
189 |
0.11 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
446 |
432 |
0.00 |
0.05 |
0.75 |
0.86 |
| 8 |
B2u |
802 |
778 |
97.38 |
0.00 |
0.56 |
0.72 |
| 9 |
B2u |
122 |
118 |
0.13 |
0.00 |
0.67 |
0.80 |
| 10 |
B3g |
913 |
884 |
0.00 |
0.28 |
0.75 |
0.86 |
| 11 |
B3g |
220 |
213 |
0.00 |
1.88 |
0.75 |
0.86 |
| 12 |
B3u |
247 |
239 |
1.85 |
0.00 |
0.75 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2814.6 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2727.9 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.