Vibrational Frequencies calculated at B97D3/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3186 |
3131 |
3.70 |
|
|
|
2 |
A1 |
1606 |
1578 |
48.24 |
|
|
|
3 |
A1 |
1199 |
1178 |
0.05 |
|
|
|
4 |
A1 |
689 |
677 |
23.82 |
|
|
|
5 |
A1 |
166 |
163 |
0.20 |
|
|
|
6 |
A2 |
846 |
831 |
0.00 |
|
|
|
7 |
A2 |
407 |
400 |
0.00 |
|
|
|
8 |
B1 |
683 |
671 |
69.70 |
|
|
|
9 |
B2 |
3166 |
3111 |
11.48 |
|
|
|
10 |
B2 |
1293 |
1271 |
28.50 |
|
|
|
11 |
B2 |
830 |
816 |
99.58 |
|
|
|
12 |
B2 |
563 |
553 |
8.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7315.5 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 7189.7 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.257 |
|
|
|
2 |
C |
-0.257 |
|
|
|
3 |
H |
0.195 |
|
|
|
4 |
H |
0.195 |
|
|
|
5 |
Cl |
0.062 |
|
|
|
6 |
Cl |
0.062 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.916 |
1.916 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.701 |
0.000 |
0.000 |
y |
0.000 |
-37.494 |
0.000 |
z |
0.000 |
0.000 |
-32.732 |
|
Traceless |
| x | y | z |
x |
-3.588 |
0.000 |
0.000 |
y |
0.000 |
-1.778 |
0.000 |
z |
0.000 |
0.000 |
5.366 |
|
Polar |
3z2-r2 | 10.732 |
x2-y2 | -1.206 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.359 |
0.000 |
0.000 |
y |
0.000 |
9.837 |
0.000 |
z |
0.000 |
0.000 |
7.097 |
<r2> (average value of r
2) Å
2
<r2> |
151.773 |
(<r2>)1/2 |
12.320 |