Vibrational Frequencies calculated at MP4=FULL/daug-cc-pVDZ
| 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 |
3158 |
3158 |
|
|
|
|
| 2 |
Ag |
1654 |
1654 |
|
|
|
|
| 3 |
Ag |
1357 |
1357 |
|
|
|
|
| 4 |
Au |
1036 |
1036 |
|
|
|
|
| 5 |
B1u |
3141 |
3141 |
|
|
|
|
| 6 |
B1u |
1464 |
1464 |
|
|
|
|
| 7 |
B2g |
985 |
985 |
|
|
|
|
| 8 |
B2u |
3259 |
3259 |
|
|
|
|
| 9 |
B2u |
813 |
813 |
|
|
|
|
| 10 |
B3g |
3229 |
3229 |
|
|
|
|
| 11 |
B3g |
1218 |
1218 |
|
|
|
|
| 12 |
B3u |
969 |
969 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11141.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11141.3 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.