Vibrational Frequencies calculated at MP2/TZVP
| 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' |
1927 |
1827 |
202.30 |
|
|
|
| 2 |
A' |
1294 |
1226 |
247.13 |
|
|
|
| 3 |
A' |
778 |
737 |
218.54 |
|
|
|
| 4 |
A' |
731 |
693 |
6.81 |
|
|
|
| 5 |
A' |
464 |
440 |
167.44 |
|
|
|
| 6 |
A' |
352 |
334 |
119.24 |
|
|
|
| 7 |
A' |
202 |
192 |
2.45 |
|
|
|
| 8 |
A" |
677 |
642 |
6.68 |
|
|
|
| 9 |
A" |
103 |
97 |
1.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3263.1 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 3093.1 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.