Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
| 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 |
3192 |
3042 |
0.00 |
218.17 |
0.08 |
0.15 |
| 2 |
Ag |
1678 |
1599 |
0.00 |
21.20 |
0.01 |
0.01 |
| 3 |
Ag |
1380 |
1315 |
0.00 |
34.37 |
0.19 |
0.33 |
| 4 |
Au |
1047 |
998 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3173 |
3023 |
9.54 |
0.00 |
0.08 |
0.15 |
| 6 |
B1u |
1479 |
1409 |
8.83 |
0.00 |
0.02 |
0.03 |
| 7 |
B2g |
946 |
901 |
0.00 |
2.00 |
0.75 |
0.86 |
| 8 |
B2u |
3289 |
3134 |
13.08 |
0.00 |
0.75 |
0.86 |
| 9 |
B2u |
823 |
785 |
0.00 |
0.00 |
0.72 |
0.84 |
| 10 |
B3g |
3261 |
3107 |
0.00 |
103.39 |
0.75 |
0.86 |
| 11 |
B3g |
1245 |
1186 |
0.00 |
0.15 |
0.75 |
0.86 |
| 12 |
B3u |
976 |
930 |
91.77 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11243.4 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 10713.8 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.