Vibrational Frequencies calculated at QCISD/6-311G*
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 |
3736 |
3577 |
36.75 |
|
|
|
2 |
A |
3543 |
3392 |
12.20 |
|
|
|
3 |
A |
1670 |
1599 |
33.60 |
|
|
|
4 |
A |
1640 |
1570 |
163.26 |
|
|
|
5 |
A |
1289 |
1234 |
91.30 |
|
|
|
6 |
A |
1110 |
1063 |
75.97 |
|
|
|
7 |
A |
699 |
669 |
15.78 |
|
|
|
8 |
A |
630 |
603 |
7.98 |
|
|
|
9 |
A |
437 |
418 |
339.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7376.2 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7062.0 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.