Vibrational Frequencies calculated at MP2/cc-pVTZ
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' |
1837 |
1744 |
270.86 |
|
|
|
2 |
A' |
1798 |
1708 |
233.38 |
|
|
|
3 |
A' |
1313 |
1246 |
296.84 |
|
|
|
4 |
A' |
791 |
751 |
107.14 |
|
|
|
5 |
A' |
653 |
620 |
0.10 |
|
|
|
6 |
A' |
312 |
296 |
5.76 |
|
|
|
7 |
A' |
198 |
188 |
0.32 |
|
|
|
8 |
A" |
447 |
424 |
5.12 |
|
|
|
9 |
A" |
168 |
160 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3758.5 cm
-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3568.7 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.