Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
3450 |
3066 |
44.20 |
|
|
|
2 |
A1 |
3237 |
2877 |
6.21 |
|
|
|
3 |
A1 |
1675 |
1489 |
25.89 |
|
|
|
4 |
A1 |
1451 |
1290 |
0.18 |
|
|
|
5 |
B1 |
870 |
773 |
23.50 |
|
|
|
6 |
B1 |
713 |
634 |
10.09 |
|
|
|
7 |
B2 |
3575 |
3178 |
10.39 |
|
|
|
8 |
B2 |
1009 |
897 |
89.25 |
|
|
|
9 |
B2 |
465 |
413 |
1.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8222.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7309.2 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.