Vibrational Frequencies calculated at MP3/6-31G*
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' |
3252 |
3053 |
1.21 |
|
|
|
2 |
A' |
1369 |
1285 |
22.50 |
|
|
|
3 |
A' |
1162 |
1091 |
160.01 |
|
|
|
4 |
A' |
632 |
593 |
23.29 |
|
|
|
5 |
A' |
359 |
337 |
0.44 |
|
|
|
6 |
A' |
180 |
169 |
0.02 |
|
|
|
7 |
A" |
1241 |
1165 |
90.14 |
|
|
|
8 |
A" |
725 |
680 |
164.11 |
|
|
|
9 |
A" |
301 |
283 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4610.5 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 4327.4 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.