Vibrational Frequencies calculated at MP4/aug-cc-pVTZ
| 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 |
3157 |
3072 |
|
|
|
|
| 2 |
Ag |
1660 |
1616 |
|
|
|
|
| 3 |
Ag |
1364 |
1327 |
|
|
|
|
| 4 |
Au |
1027 |
1000 |
|
|
|
|
| 5 |
B1u |
3137 |
3053 |
|
|
|
|
| 6 |
B1u |
1470 |
1431 |
|
|
|
|
| 7 |
B2g |
931 |
906 |
|
|
|
|
| 8 |
B2u |
3247 |
3160 |
|
|
|
|
| 9 |
B2u |
816 |
794 |
|
|
|
|
| 10 |
B3g |
3219 |
3133 |
|
|
|
|
| 11 |
B3g |
1239 |
1205 |
|
|
|
|
| 12 |
B3u |
962 |
936 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11113.9 cm
-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 10816.1 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.