Vibrational Frequencies calculated at B3LYP/TZVP
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' |
3236 |
3124 |
12.64 |
|
|
|
2 |
A' |
1646 |
1589 |
14.09 |
|
|
|
3 |
A' |
1277 |
1232 |
10.19 |
|
|
|
4 |
A' |
906 |
875 |
103.23 |
|
|
|
5 |
A' |
818 |
789 |
131.00 |
|
|
|
6 |
A' |
621 |
599 |
16.91 |
|
|
|
7 |
A' |
382 |
368 |
0.15 |
|
|
|
8 |
A' |
276 |
266 |
0.28 |
|
|
|
9 |
A' |
172 |
166 |
0.90 |
|
|
|
10 |
A" |
812 |
784 |
27.14 |
|
|
|
11 |
A" |
470 |
454 |
5.40 |
|
|
|
12 |
A" |
203 |
196 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5408.2 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 5221.0 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.102 |
|
|
|
2 |
C |
-0.059 |
|
|
|
3 |
H |
0.198 |
|
|
|
4 |
Cl |
-0.030 |
|
|
|
5 |
Cl |
-0.016 |
|
|
|
6 |
Cl |
0.008 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.862 |
0.256 |
0.000 |
0.900 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.556 |
-1.095 |
0.000 |
y |
-1.095 |
-49.819 |
0.000 |
z |
0.000 |
0.000 |
-50.194 |
|
Traceless |
| x | y | z |
x |
3.451 |
-1.095 |
0.000 |
y |
-1.095 |
-1.444 |
0.000 |
z |
0.000 |
0.000 |
-2.007 |
|
Polar |
3z2-r2 | -4.013 |
x2-y2 | 3.263 |
xy | -1.095 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.804 |
0.710 |
0.000 |
y |
0.710 |
11.509 |
0.000 |
z |
0.000 |
0.000 |
4.568 |
<r2> (average value of r
2) Å
2
<r2> |
261.589 |
(<r2>)1/2 |
16.174 |