Vibrational Frequencies calculated at B97D3/6-31G*
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' |
1856 |
1820 |
259.27 |
|
|
|
2 |
A' |
1230 |
1206 |
128.05 |
|
|
|
3 |
A' |
1204 |
1181 |
192.42 |
|
|
|
4 |
A' |
885 |
868 |
252.21 |
|
|
|
5 |
A' |
713 |
699 |
79.02 |
|
|
|
6 |
A' |
560 |
549 |
5.82 |
|
|
|
7 |
A' |
477 |
468 |
20.05 |
|
|
|
8 |
A' |
377 |
370 |
0.52 |
|
|
|
9 |
A' |
324 |
318 |
5.36 |
|
|
|
10 |
A' |
193 |
189 |
1.33 |
|
|
|
11 |
A" |
1180 |
1157 |
263.10 |
|
|
|
12 |
A" |
677 |
664 |
4.26 |
|
|
|
13 |
A" |
487 |
477 |
4.69 |
|
|
|
14 |
A" |
220 |
216 |
3.47 |
|
|
|
15 |
A" |
31 |
30 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5207.3 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 5105.2 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.776 |
|
|
|
2 |
C |
0.180 |
|
|
|
3 |
O |
-0.295 |
|
|
|
4 |
F |
-0.225 |
|
|
|
5 |
F |
-0.228 |
|
|
|
6 |
F |
-0.228 |
|
|
|
7 |
Cl |
0.020 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.220 |
-0.658 |
0.000 |
0.694 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.342 |
-1.048 |
0.000 |
y |
-1.048 |
-45.361 |
0.000 |
z |
0.000 |
0.000 |
-41.885 |
|
Traceless |
| x | y | z |
x |
0.282 |
-1.048 |
0.000 |
y |
-1.048 |
-2.748 |
0.000 |
z |
0.000 |
0.000 |
2.466 |
|
Polar |
3z2-r2 | 4.932 |
x2-y2 | 2.020 |
xy | -1.048 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.287 |
-0.090 |
0.000 |
y |
-0.090 |
4.966 |
0.000 |
z |
0.000 |
0.000 |
3.552 |
<r2> (average value of r
2) Å
2
<r2> |
219.654 |
(<r2>)1/2 |
14.821 |