Vibrational Frequencies calculated at MP3/6-31+G**
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' |
3726 |
3467 |
34.44 |
|
|
|
2 |
A' |
3581 |
3332 |
0.54 |
|
|
|
3 |
A' |
3032 |
2821 |
119.93 |
|
|
|
4 |
A' |
1767 |
1644 |
26.32 |
|
|
|
5 |
A' |
1478 |
1375 |
29.96 |
|
|
|
6 |
A' |
1448 |
1348 |
40.11 |
|
|
|
7 |
A' |
1108 |
1031 |
18.13 |
|
|
|
8 |
A" |
1185 |
1102 |
10.99 |
|
|
|
9 |
A" |
831 |
773 |
196.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9077.3 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8446.4 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.