Vibrational Frequencies calculated at wB97X-D/aug-cc-pVTZ
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' |
3306 |
3163 |
0.33 |
|
|
|
2 |
A' |
3202 |
3063 |
4.60 |
|
|
|
3 |
A' |
1743 |
1668 |
170.10 |
|
|
|
4 |
A' |
1412 |
1351 |
1.97 |
|
|
|
5 |
A' |
1214 |
1161 |
193.43 |
|
|
|
6 |
A' |
970 |
928 |
41.65 |
|
|
|
7 |
A' |
705 |
674 |
46.20 |
|
|
|
8 |
A' |
439 |
420 |
0.97 |
|
|
|
9 |
A' |
375 |
359 |
0.02 |
|
|
|
10 |
A" |
869 |
832 |
58.70 |
|
|
|
11 |
A" |
715 |
684 |
0.03 |
|
|
|
12 |
A" |
543 |
519 |
2.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7746.0 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7409.8 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.583 |
|
|
|
2 |
C |
-0.926 |
|
|
|
3 |
F |
-0.258 |
|
|
|
4 |
Cl |
-0.104 |
|
|
|
5 |
H |
0.308 |
|
|
|
6 |
H |
0.397 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.128 |
0.736 |
0.000 |
1.347 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.981 |
-1.353 |
0.000 |
y |
-1.353 |
-27.086 |
0.000 |
z |
0.000 |
0.000 |
-30.464 |
|
Traceless |
| x | y | z |
x |
-0.206 |
-1.353 |
0.000 |
y |
-1.353 |
2.637 |
0.000 |
z |
0.000 |
0.000 |
-2.431 |
|
Polar |
3z2-r2 | -4.862 |
x2-y2 | -1.895 |
xy | -1.353 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.117 |
-0.874 |
0.000 |
y |
-0.874 |
7.750 |
0.000 |
z |
0.000 |
0.000 |
4.512 |
<r2> (average value of r
2) Å
2
<r2> |
94.920 |
(<r2>)1/2 |
9.743 |