Vibrational Frequencies calculated at B3LYP/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' |
3230 |
3122 |
12.80 |
|
|
|
2 |
A' |
1642 |
1587 |
12.05 |
|
|
|
3 |
A' |
1271 |
1229 |
9.09 |
|
|
|
4 |
A' |
909 |
879 |
94.77 |
|
|
|
5 |
A' |
826 |
798 |
118.58 |
|
|
|
6 |
A' |
626 |
605 |
14.89 |
|
|
|
7 |
A' |
384 |
371 |
0.10 |
|
|
|
8 |
A' |
275 |
265 |
0.26 |
|
|
|
9 |
A' |
170 |
165 |
0.82 |
|
|
|
10 |
A" |
814 |
787 |
24.11 |
|
|
|
11 |
A" |
474 |
458 |
3.80 |
|
|
|
12 |
A" |
205 |
198 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5412.7 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 5232.0 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.077 |
|
|
-0.086 |
2 |
C |
0.042 |
|
|
-0.027 |
3 |
H |
0.171 |
|
|
0.164 |
4 |
Cl |
-0.053 |
|
|
-0.041 |
5 |
Cl |
-0.050 |
|
|
-0.020 |
6 |
Cl |
-0.034 |
|
|
0.011 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.808 |
0.266 |
0.000 |
0.851 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.889 |
0.296 |
0.000 |
0.937 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.390 |
-0.960 |
0.000 |
y |
-0.960 |
-49.503 |
0.000 |
z |
0.000 |
0.000 |
-49.842 |
|
Traceless |
| x | y | z |
x |
3.283 |
-0.960 |
0.000 |
y |
-0.960 |
-1.387 |
0.000 |
z |
0.000 |
0.000 |
-1.896 |
|
Polar |
3z2-r2 | -3.792 |
x2-y2 | 3.113 |
xy | -0.960 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.356 |
0.813 |
-0.000 |
y |
0.813 |
12.174 |
-0.000 |
z |
-0.000 |
-0.000 |
4.924 |
<r2> (average value of r
2) Å
2
<r2> |
259.043 |
(<r2>)1/2 |
16.095 |