Vibrational Frequencies calculated at MP2/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 |
1328 |
1158 |
81.77 |
|
|
|
2 |
A1 |
979 |
853 |
27.13 |
|
|
|
3 |
A1 |
535 |
467 |
5.82 |
|
|
|
4 |
B1 |
549 |
479 |
1.33 |
|
|
|
5 |
B2 |
2095 |
1827 |
84.78 |
|
|
|
6 |
B2 |
484 |
422 |
3.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2985.2 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 2602.8 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.