Vibrational Frequencies calculated at MP2=FULL/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 |
1561 |
1483 |
0.00 |
6.83 |
0.16 |
0.28 |
| 2 |
Ag |
276 |
263 |
0.00 |
7.94 |
0.19 |
0.32 |
| 3 |
Ag |
150 |
142 |
0.00 |
2.78 |
0.68 |
0.81 |
| 4 |
Au |
58 |
55 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
652 |
620 |
26.45 |
0.00 |
0.40 |
0.57 |
| 6 |
B1u |
195 |
185 |
0.13 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
472 |
448 |
0.00 |
0.29 |
0.75 |
0.86 |
| 8 |
B2u |
803 |
763 |
107.61 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
121 |
115 |
0.17 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
915 |
869 |
0.00 |
0.04 |
0.75 |
0.86 |
| 11 |
B3g |
218 |
207 |
0.00 |
2.56 |
0.75 |
0.86 |
| 12 |
B3u |
254 |
242 |
2.81 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2837.1 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 2696.4 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.