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 |
A1 |
3211 |
3014 |
7.38 |
|
|
|
2 |
A1 |
2891 |
2713 |
18.48 |
|
|
|
3 |
A1 |
1550 |
1454 |
40.33 |
|
|
|
4 |
A1 |
1329 |
1248 |
2.55 |
|
|
|
5 |
B1 |
746 |
700 |
86.65 |
|
|
|
6 |
B1 |
576 |
541 |
1.96 |
|
|
|
7 |
B2 |
3283 |
3082 |
0.13 |
|
|
|
8 |
B2 |
935 |
877 |
48.38 |
|
|
|
9 |
B2 |
435 |
409 |
1.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7477.8 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7018.7 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.