Vibrational Frequencies calculated at MP3=FULL/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' |
3356 |
3356 |
1.89 |
|
|
|
2 |
A' |
3282 |
3282 |
1.93 |
|
|
|
3 |
A' |
3183 |
3183 |
1.34 |
|
|
|
4 |
A' |
1871 |
1871 |
2.67 |
|
|
|
5 |
A' |
1445 |
1445 |
8.44 |
|
|
|
6 |
A' |
1097 |
1097 |
10.91 |
|
|
|
7 |
A' |
741 |
741 |
21.34 |
|
|
|
8 |
A" |
1064 |
1064 |
67.10 |
|
|
|
9 |
A" |
993 |
993 |
14.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8516.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8516.6 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.