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 |
1535 |
1478 |
|
|
|
|
| 2 |
Ag |
263 |
253 |
|
|
|
|
| 3 |
Ag |
146 |
141 |
|
|
|
|
| 4 |
Au |
53 |
52 |
|
|
|
|
| 5 |
B1u |
623 |
600 |
|
|
|
|
| 6 |
B1u |
190 |
183 |
|
|
|
|
| 7 |
B2g |
420 |
404 |
|
|
|
|
| 8 |
B2u |
757 |
729 |
|
|
|
|
| 9 |
B2u |
118 |
114 |
|
|
|
|
| 10 |
B3g |
886 |
853 |
|
|
|
|
| 11 |
B3g |
209 |
202 |
|
|
|
|
| 12 |
B3u |
239 |
230 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2720.1 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 2619.2 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.