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 |
A |
3743 |
3628 |
76.99 |
|
|
|
2 |
A |
3506 |
3398 |
35.97 |
|
|
|
3 |
A |
1595 |
1546 |
75.74 |
|
|
|
4 |
A |
1555 |
1507 |
176.11 |
|
|
|
5 |
A |
1246 |
1208 |
135.58 |
|
|
|
6 |
A |
1118 |
1083 |
53.95 |
|
|
|
7 |
A |
706 |
684 |
1.49 |
|
|
|
8 |
A |
626 |
606 |
1.28 |
|
|
|
9 |
A |
168 |
163 |
210.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7131.4 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6911.7 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.