Vibrational Frequencies calculated at MP2/6-31G*
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' |
3226 |
3043 |
26.46 |
|
|
|
2 |
A' |
1404 |
1324 |
95.85 |
|
|
|
3 |
A' |
1153 |
1087 |
215.21 |
|
|
|
4 |
A' |
849 |
801 |
149.77 |
|
|
|
5 |
A' |
596 |
562 |
8.07 |
|
|
|
6 |
A' |
418 |
394 |
0.42 |
|
|
|
7 |
A" |
1427 |
1346 |
36.12 |
|
|
|
8 |
A" |
1192 |
1124 |
204.32 |
|
|
|
9 |
A" |
372 |
350 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5318.1 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 5015.0 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.