Vibrational Frequencies calculated at MP3/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' |
3186 |
3020 |
11.77 |
|
|
|
| 2 |
A' |
1501 |
1423 |
11.37 |
|
|
|
| 3 |
A' |
1221 |
1157 |
111.39 |
|
|
|
| 4 |
A' |
692 |
656 |
26.42 |
|
|
|
| 5 |
A" |
3340 |
3166 |
16.47 |
|
|
|
| 6 |
A" |
1194 |
1132 |
10.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5567.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5277.0 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.