Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
3481 |
3094 |
0.00 |
70.74 |
0.13 |
0.23 |
| 2 |
Ag |
1810 |
1609 |
0.00 |
13.60 |
0.74 |
0.85 |
| 3 |
Ag |
1485 |
1320 |
0.00 |
19.49 |
0.57 |
0.73 |
| 4 |
Au |
1188 |
1056 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
3451 |
3068 |
7.68 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
1633 |
1451 |
0.00 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
1000 |
889 |
0.00 |
0.00 |
0.75 |
0.86 |
| 8 |
B2u |
3625 |
3222 |
0.54 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
880 |
783 |
0.42 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3612 |
3211 |
0.00 |
52.63 |
0.75 |
0.86 |
| 11 |
B3g |
1356 |
1205 |
0.00 |
3.85 |
0.75 |
0.86 |
| 12 |
B3u |
1039 |
924 |
25.30 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 12280.5 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 10916.1 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.