Vibrational Frequencies calculated at MP2/STO-3G
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' |
3568 |
3111 |
1.71 |
|
|
|
2 |
A' |
3418 |
2980 |
0.75 |
|
|
|
3 |
A' |
2832 |
2469 |
65.59 |
|
|
|
4 |
A' |
1667 |
1453 |
2.83 |
|
|
|
5 |
A' |
1227 |
1070 |
29.78 |
|
|
|
6 |
A' |
1070 |
933 |
1.05 |
|
|
|
7 |
A' |
879 |
766 |
1.18 |
|
|
|
8 |
A" |
1016 |
886 |
1.15 |
|
|
|
9 |
A" |
921 |
803 |
28.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8298.6 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 7235.6 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.