Jump to
S2C1
Energy calculated at PBEPBE/6-311G**
| hartrees |
Energy at 0K | -498.543138 |
Energy at 298.15K | -498.542985 |
HF Energy | -498.543138 |
Nuclear repulsion energy | 38.143329 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at PBEPBE/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.046 |
1.213 |
0.000 |
Cl2 |
0.046 |
-0.512 |
0.000 |
H3 |
-1.062 |
1.420 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
C1 | | 1.7251 | 1.1277 |
Cl2 | 1.7251 | | 2.2276 | H3 | 1.1277 | 2.2276 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
H3 |
100.586 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.217 |
|
|
|
2 |
Cl |
0.070 |
|
|
|
3 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.519 |
-0.663 |
0.000 |
1.657 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.824 |
-2.520 |
0.000 |
y |
-2.520 |
-20.465 |
0.000 |
z |
0.000 |
0.000 |
-18.244 |
|
Traceless |
| x | y | z |
x |
-0.470 |
-2.520 |
0.000 |
y |
-2.520 |
-1.431 |
0.000 |
z |
0.000 |
0.000 |
1.901 |
|
Polar |
3z2-r2 | 3.802 |
x2-y2 | 0.640 |
xy | -2.520 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.465 |
-0.319 |
0.000 |
y |
-0.319 |
5.099 |
0.000 |
z |
0.000 |
0.000 |
1.870 |
<r2> (average value of r
2) Å
2
<r2> |
28.666 |
(<r2>)1/2 |
5.354 |
Jump to
S1C1
Energy calculated at PBEPBE/6-311G**
| hartrees |
Energy at 0K | -498.540243 |
Energy at 298.15K | -498.540081 |
HF Energy | -498.540243 |
Nuclear repulsion energy | 38.738484 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at PBEPBE/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.037 |
1.161 |
0.000 |
Cl2 |
0.037 |
-0.515 |
0.000 |
H3 |
-0.851 |
1.798 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Cl2 |
H3 |
C1 | | 1.6761 | 1.0928 |
Cl2 | 1.6761 | | 2.4779 | H3 | 1.0928 | 2.4779 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
C1 |
H3 |
125.675 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.236 |
|
|
|
2 |
Cl |
0.056 |
|
|
|
3 |
H |
0.180 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.829 |
0.253 |
0.000 |
0.866 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.656 |
-1.551 |
0.000 |
y |
-1.551 |
-17.496 |
0.000 |
z |
0.000 |
0.000 |
-19.868 |
|
Traceless |
| x | y | z |
x |
0.026 |
-1.551 |
0.000 |
y |
-1.551 |
1.766 |
0.000 |
z |
0.000 |
0.000 |
-1.792 |
|
Polar |
3z2-r2 | -3.584 |
x2-y2 | -1.160 |
xy | -1.551 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.959 |
-0.182 |
0.000 |
y |
-0.182 |
4.784 |
0.000 |
z |
0.000 |
0.000 |
1.618 |
<r2> (average value of r
2) Å
2
<r2> |
28.251 |
(<r2>)1/2 |
5.315 |