Vibrational Frequencies calculated at MP3=FULL/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' |
3192 |
3002 |
11.66 |
|
|
|
| 2 |
A' |
1504 |
1414 |
11.38 |
|
|
|
| 3 |
A' |
1223 |
1150 |
111.33 |
|
|
|
| 4 |
A' |
689 |
648 |
26.78 |
|
|
|
| 5 |
A" |
3346 |
3146 |
16.14 |
|
|
|
| 6 |
A" |
1196 |
1124 |
10.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5574.6 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 5241.8 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.