Vibrational Frequencies calculated at QCISD(T)/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3680 |
3530 |
|
|
|
|
2 |
A |
3480 |
3339 |
|
|
|
|
3 |
A |
1617 |
1551 |
|
|
|
|
4 |
A |
1578 |
1514 |
|
|
|
|
5 |
A |
1258 |
1207 |
|
|
|
|
6 |
A |
1084 |
1040 |
|
|
|
|
7 |
A |
692 |
663 |
|
|
|
|
8 |
A |
613 |
588 |
|
|
|
|
9 |
A |
404 |
388 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7202.9 cm
-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 6909.7 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.