Vibrational Frequencies calculated at MP4=FULL/aug-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 |
A' |
3235 |
3154 |
|
|
|
|
| 2 |
A' |
3132 |
3054 |
|
|
|
|
| 3 |
A' |
2378 |
2319 |
|
|
|
|
| 4 |
A' |
1443 |
1407 |
|
|
|
|
| 5 |
A' |
1027 |
1002 |
|
|
|
|
| 6 |
A' |
960 |
936 |
|
|
|
|
| 7 |
A' |
743 |
725 |
|
|
|
|
| 8 |
A" |
895 |
873 |
|
|
|
|
| 9 |
A" |
834 |
813 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7323.2 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 7141.6 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.