Vibrational Frequencies calculated at MP2/CEP-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 |
3287 |
3121 |
40.17 |
|
|
|
2 |
A1 |
1527 |
1450 |
2.76 |
|
|
|
3 |
A1 |
1372 |
1302 |
0.54 |
|
|
|
4 |
A2 |
1253 |
1190 |
0.00 |
|
|
|
5 |
B2 |
3217 |
3054 |
57.71 |
|
|
|
6 |
B2 |
1552 |
1474 |
24.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6103.8 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5795.0 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.