Vibrational Frequencies calculated at MP4/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 |
3178 |
3060 |
|
|
|
|
| 2 |
Ag |
1673 |
1611 |
|
|
|
|
| 3 |
Ag |
1379 |
1327 |
|
|
|
|
| 4 |
Au |
1040 |
1001 |
|
|
|
|
| 5 |
B1u |
3161 |
3043 |
|
|
|
|
| 6 |
B1u |
1490 |
1434 |
|
|
|
|
| 7 |
B2g |
745 |
718 |
|
|
|
|
| 8 |
B2u |
3270 |
3149 |
|
|
|
|
| 9 |
B2u |
827 |
797 |
|
|
|
|
| 10 |
B3g |
3243 |
3123 |
|
|
|
|
| 11 |
B3g |
1240 |
1194 |
|
|
|
|
| 12 |
B3u |
938 |
903 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11091.7 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 10680.2 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.