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' |
3548 |
3548 |
0.03 |
|
|
|
2 |
A' |
3239 |
3239 |
25.59 |
|
|
|
3 |
A' |
3138 |
3138 |
26.48 |
|
|
|
4 |
A' |
1747 |
1747 |
14.90 |
|
|
|
5 |
A' |
1526 |
1526 |
4.44 |
|
|
|
6 |
A' |
1404 |
1404 |
41.71 |
|
|
|
7 |
A' |
1093 |
1093 |
37.95 |
|
|
|
8 |
A" |
1199 |
1199 |
45.02 |
|
|
|
9 |
A" |
1110 |
1110 |
12.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9001.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9001.6 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.