Vibrational Frequencies calculated at MP2/TZVP
| 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 |
3210 |
3043 |
0.00 |
209.12 |
0.14 |
0.25 |
| 2 |
Ag |
1692 |
1604 |
0.00 |
7.81 |
0.02 |
0.03 |
| 3 |
Ag |
1396 |
1323 |
0.00 |
27.03 |
0.32 |
0.49 |
| 4 |
Au |
1064 |
1008 |
0.00 |
0.00 |
0.75 |
0.86 |
| 5 |
B1u |
3193 |
3027 |
11.64 |
0.00 |
0.02 |
0.05 |
| 6 |
B1u |
1497 |
1419 |
7.30 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
765 |
725 |
0.00 |
0.54 |
0.75 |
0.86 |
| 8 |
B2u |
3309 |
3136 |
20.27 |
0.00 |
0.46 |
0.63 |
| 9 |
B2u |
836 |
792 |
0.41 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
3282 |
3111 |
0.00 |
104.75 |
0.75 |
0.86 |
| 11 |
B3g |
1247 |
1182 |
0.00 |
0.67 |
0.75 |
0.86 |
| 12 |
B3u |
958 |
908 |
104.71 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 11223.9 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 10639.1 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.