Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3199 |
3029 |
0.00 |
186.22 |
0.16 |
0.27 |
| 2 |
Ag |
1693 |
1603 |
0.00 |
4.78 |
0.07 |
0.12 |
| 3 |
Ag |
1392 |
1319 |
0.00 |
23.90 |
0.38 |
0.55 |
| 4 |
Au |
1074 |
1018 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3181 |
3013 |
12.35 |
0.00 |
0.16 |
0.27 |
| 6 |
B1u |
1496 |
1417 |
9.89 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
915 |
866 |
0.00 |
0.56 |
0.75 |
0.86 |
| 8 |
B2u |
3297 |
3122 |
23.58 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
844 |
800 |
1.20 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3271 |
3098 |
0.00 |
114.87 |
0.75 |
0.86 |
| 11 |
B3g |
1255 |
1189 |
0.00 |
0.69 |
0.75 |
0.86 |
| 12 |
B3u |
969 |
918 |
114.73 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11293.1 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 10695.7 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.