Vibrational Frequencies calculated at MP4/3-21G
| 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 |
3236 |
3138 |
|
|
|
|
| 2 |
Ag |
1729 |
1677 |
|
|
|
|
| 3 |
Ag |
1332 |
1292 |
|
|
|
|
| 4 |
Ag |
1126 |
1092 |
|
|
|
|
| 5 |
Ag |
534 |
518 |
|
|
|
|
| 6 |
Au |
959 |
930 |
|
|
|
|
| 7 |
Au |
329 |
319 |
|
|
|
|
| 8 |
Bg |
832 |
807 |
|
|
|
|
| 9 |
Bu |
3231 |
3134 |
|
|
|
|
| 10 |
Bu |
1336 |
1295 |
|
|
|
|
| 11 |
Bu |
1167 |
1132 |
|
|
|
|
| 12 |
Bu |
301 |
291 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8055.8 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 7812.5 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.