Vibrational Frequencies calculated at MP2/cc-pVQZ
| 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 |
3197 |
3032 |
0.00 |
210.93 |
0.10 |
0.18 |
| 2 |
Ag |
1683 |
1596 |
0.00 |
11.54 |
0.00 |
0.00 |
| 3 |
Ag |
1383 |
1311 |
0.00 |
27.77 |
0.30 |
0.46 |
| 4 |
Au |
1076 |
1021 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3181 |
3017 |
9.24 |
0.00 |
0.10 |
0.18 |
| 6 |
B1u |
1482 |
1405 |
9.14 |
0.00 |
0.27 |
0.42 |
| 7 |
B2g |
964 |
914 |
0.00 |
1.73 |
0.75 |
0.86 |
| 8 |
B2u |
3297 |
3126 |
12.46 |
0.00 |
0.61 |
0.76 |
| 9 |
B2u |
828 |
785 |
0.05 |
0.00 |
0.49 |
0.65 |
| 10 |
B3g |
3271 |
3102 |
0.00 |
102.96 |
0.75 |
0.86 |
| 11 |
B3g |
1247 |
1183 |
0.00 |
0.33 |
0.75 |
0.86 |
| 12 |
B3u |
981 |
931 |
90.71 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11294.2 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 10711.5 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.