Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
3351 |
3165 |
2.22 |
|
|
|
2 |
A' |
3273 |
3091 |
1.12 |
|
|
|
3 |
A' |
3170 |
2994 |
0.75 |
|
|
|
4 |
A' |
1903 |
1798 |
3.42 |
|
|
|
5 |
A' |
1431 |
1352 |
9.41 |
|
|
|
6 |
A' |
1087 |
1027 |
11.49 |
|
|
|
7 |
A' |
733 |
693 |
21.55 |
|
|
|
8 |
A" |
1072 |
1012 |
70.70 |
|
|
|
9 |
A" |
1007 |
951 |
13.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8513.7 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8041.2 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.