Vibrational Frequencies calculated at MP4=FULL/3-21G
| 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 |
3137 |
3071 |
|
|
|
|
| 2 |
Ag |
1672 |
1637 |
|
|
|
|
| 3 |
Ag |
1407 |
1377 |
|
|
|
|
| 4 |
Au |
1060 |
1038 |
|
|
|
|
| 5 |
B1u |
3117 |
3050 |
|
|
|
|
| 6 |
B1u |
1549 |
1516 |
|
|
|
|
| 7 |
B2g |
950 |
930 |
|
|
|
|
| 8 |
B2u |
3217 |
3149 |
|
|
|
|
| 9 |
B2u |
879 |
860 |
|
|
|
|
| 10 |
B3g |
3188 |
3120 |
|
|
|
|
| 11 |
B3g |
1285 |
1257 |
|
|
|
|
| 12 |
B3u |
977 |
956 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11218.2 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 10980.3 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.