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 |
3388 |
3011 |
21.63 |
|
|
|
2 |
A1 |
1603 |
1425 |
12.12 |
|
|
|
3 |
A1 |
1286 |
1143 |
5.23 |
|
|
|
4 |
B1 |
1037 |
922 |
21.63 |
|
|
|
5 |
B2 |
3539 |
3146 |
0.09 |
|
|
|
6 |
B2 |
1026 |
912 |
8.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5939.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5279.4 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.