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 |
3503 |
3396 |
0.95 |
246.51 |
0.02 |
0.03 |
2 |
A1 |
1523 |
1476 |
21.70 |
9.31 |
0.16 |
0.28 |
3 |
A1 |
838 |
812 |
127.73 |
39.56 |
0.05 |
0.10 |
4 |
B1 |
417 |
404 |
96.28 |
83.09 |
0.75 |
0.86 |
5 |
B2 |
3592 |
3481 |
0.79 |
81.64 |
0.75 |
0.86 |
6 |
B2 |
345 |
335 |
110.93 |
0.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5109.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4951.9 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.