Vibrational Frequencies calculated at wB97X-D/STO-3G
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' |
3620 |
3620 |
10.73 |
|
|
|
2 |
A' |
3456 |
3456 |
63.44 |
|
|
|
3 |
A' |
1861 |
1861 |
75.53 |
|
|
|
4 |
A' |
1540 |
1540 |
4.89 |
|
|
|
5 |
A' |
1340 |
1340 |
119.61 |
|
|
|
6 |
A' |
1033 |
1033 |
7.27 |
|
|
|
7 |
A' |
717 |
717 |
35.63 |
|
|
|
8 |
A' |
418 |
418 |
0.74 |
|
|
|
9 |
A' |
359 |
359 |
1.59 |
|
|
|
10 |
A" |
909 |
909 |
39.95 |
|
|
|
11 |
A" |
741 |
741 |
0.05 |
|
|
|
12 |
A" |
521 |
521 |
1.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8257.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8257.3 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.138 |
|
|
|
2 |
C |
-0.187 |
|
|
|
3 |
F |
-0.031 |
|
|
|
4 |
Cl |
-0.128 |
|
|
|
5 |
H |
0.102 |
|
|
|
6 |
H |
0.107 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.324 |
1.748 |
0.000 |
1.778 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.955 |
-0.645 |
0.000 |
y |
-0.645 |
-26.928 |
0.000 |
z |
0.000 |
0.000 |
-27.379 |
|
Traceless |
| x | y | z |
x |
1.199 |
-0.645 |
0.000 |
y |
-0.645 |
-0.261 |
0.000 |
z |
0.000 |
0.000 |
-0.938 |
|
Polar |
3z2-r2 | -1.876 |
x2-y2 | 0.973 |
xy | -0.645 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.817 |
-0.552 |
0.000 |
y |
-0.552 |
4.015 |
0.000 |
z |
0.000 |
0.000 |
0.448 |
<r2> (average value of r
2) Å
2
<r2> |
99.069 |
(<r2>)1/2 |
9.953 |