Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
3254 |
3154 |
28.71 |
|
|
|
2 |
A1 |
1535 |
1487 |
0.84 |
|
|
|
3 |
A1 |
1346 |
1304 |
1.64 |
|
|
|
4 |
A2 |
1256 |
1218 |
0.00 |
|
|
|
5 |
B2 |
3176 |
3078 |
45.12 |
|
|
|
6 |
B2 |
1531 |
1484 |
45.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6049.3 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5863.0 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.