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 |
3408 |
3030 |
75.00 |
|
|
|
2 |
A1 |
1460 |
1298 |
0.92 |
|
|
|
3 |
A1 |
1264 |
1123 |
2.79 |
|
|
|
4 |
A2 |
1246 |
1107 |
0.00 |
|
|
|
5 |
B2 |
3334 |
2964 |
35.86 |
|
|
|
6 |
B2 |
1639 |
1457 |
14.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6175.6 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 5489.5 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.