Vibrational Frequencies calculated at MP2=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' |
3165 |
3008 |
38.33 |
|
|
|
2 |
A' |
1885 |
1791 |
227.76 |
|
|
|
3 |
A' |
1397 |
1327 |
2.14 |
|
|
|
4 |
A' |
1105 |
1051 |
247.74 |
|
|
|
5 |
A' |
667 |
634 |
21.64 |
|
|
|
6 |
A" |
1047 |
995 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4632.6 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4402.8 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.