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 |
1932 |
1873 |
422.40 |
12.79 |
0.16 |
0.28 |
2 |
A1 |
934 |
905 |
66.24 |
9.10 |
0.06 |
0.11 |
3 |
A1 |
564 |
546 |
6.05 |
1.12 |
0.75 |
0.86 |
4 |
B1 |
768 |
744 |
32.72 |
0.42 |
0.75 |
0.86 |
5 |
B2 |
1202 |
1165 |
417.65 |
1.37 |
0.75 |
0.86 |
6 |
B2 |
600 |
582 |
5.66 |
2.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2999.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2907.4 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.