Vibrational Frequencies calculated at B97D3/3-21G*
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 |
3108 |
3108 |
19.64 |
97.70 |
0.28 |
0.44 |
2 |
A |
1298 |
1298 |
32.60 |
7.96 |
0.71 |
0.83 |
3 |
A |
1125 |
1125 |
126.24 |
3.98 |
0.38 |
0.55 |
4 |
A |
813 |
813 |
59.79 |
5.82 |
0.70 |
0.83 |
5 |
A |
627 |
627 |
51.84 |
14.06 |
0.16 |
0.28 |
6 |
A |
371 |
371 |
1.10 |
4.31 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 3670.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3670.8 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.026 |
|
|
|
2 |
H |
0.235 |
|
|
|
3 |
F |
-0.228 |
|
|
|
4 |
Cl |
0.019 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.088 |
1.165 |
0.536 |
1.286 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.960 |
1.337 |
0.277 |
y |
1.337 |
-21.797 |
0.709 |
z |
0.277 |
0.709 |
-23.593 |
|
Traceless |
| x | y | z |
x |
-1.265 |
1.337 |
0.277 |
y |
1.337 |
1.980 |
0.709 |
z |
0.277 |
0.709 |
-0.715 |
|
Polar |
3z2-r2 | -1.430 |
x2-y2 | -2.163 |
xy | 1.337 |
xz | 0.277 |
yz | 0.709 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.277 |
0.518 |
-0.067 |
y |
0.518 |
2.522 |
0.098 |
z |
-0.067 |
0.098 |
1.516 |
<r2> (average value of r
2) Å
2
<r2> |
63.874 |
(<r2>)1/2 |
7.992 |