Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
1700 |
1595 |
0.00 |
|
|
|
| 2 |
Ag |
468 |
439 |
0.00 |
|
|
|
| 3 |
Ag |
250 |
235 |
0.00 |
|
|
|
| 4 |
Au |
101 |
95 |
0.00 |
|
|
|
| 5 |
B1u |
815 |
765 |
61.32 |
|
|
|
| 6 |
B1u |
330 |
310 |
0.00 |
|
|
|
| 7 |
B2g |
553 |
519 |
0.00 |
|
|
|
| 8 |
B2u |
958 |
899 |
166.78 |
|
|
|
| 9 |
B2u |
187 |
176 |
0.94 |
|
|
|
| 10 |
B3g |
1060 |
995 |
0.00 |
|
|
|
| 11 |
B3g |
358 |
336 |
0.00 |
|
|
|
| 12 |
B3u |
305 |
287 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3542.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3325.0 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.