Jump to
S2C1
Energy calculated at HSEh1PBE/6-31G*
| hartrees |
Energy at 0K | -2609.861807 |
Energy at 298.15K | -2609.864530 |
HF Energy | -2609.861807 |
Nuclear repulsion energy | 70.301955 |
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 HSEh1PBE/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.026 |
1.551 |
0.000 |
Br2 |
0.026 |
-0.316 |
0.000 |
H3 |
-1.072 |
1.751 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.8663 | 1.1162 |
Br2 | 1.8663 | | 2.3403 | H3 | 1.1162 | 2.3403 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
100.342 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.159 |
|
|
|
2 |
Br |
-0.023 |
|
|
|
3 |
H |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.388 |
-0.665 |
0.000 |
1.539 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.021 |
-3.003 |
0.000 |
y |
-3.003 |
-25.320 |
0.000 |
z |
0.000 |
0.000 |
-23.453 |
|
Traceless |
| x | y | z |
x |
-0.635 |
-3.003 |
0.000 |
y |
-3.003 |
-1.083 |
0.000 |
z |
0.000 |
0.000 |
1.718 |
|
Polar |
3z2-r2 | 3.436 |
x2-y2 | 0.299 |
xy | -3.003 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.162 |
-0.351 |
0.000 |
y |
-0.351 |
5.916 |
0.000 |
z |
0.000 |
0.000 |
2.612 |
<r2> (average value of r
2) Å
2
<r2> |
37.522 |
(<r2>)1/2 |
6.125 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-31G*
| hartrees |
Energy at 0K | -2609.865090 |
Energy at 298.15K | -2609.867800 |
HF Energy | -2609.865090 |
Nuclear repulsion energy | 71.233378 |
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 HSEh1PBE/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.021 |
1.497 |
0.000 |
Br2 |
0.021 |
-0.318 |
0.000 |
H3 |
-0.852 |
2.143 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.8154 | 1.0857 |
Br2 | 1.8154 | | 2.6109 | H3 | 1.0857 | 2.6109 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.194 |
|
|
|
2 |
Br |
-0.019 |
|
|
|
3 |
H |
0.213 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.747 |
0.257 |
0.000 |
0.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.941 |
-1.715 |
0.000 |
y |
-1.715 |
-21.587 |
0.000 |
z |
0.000 |
0.000 |
-25.078 |
|
Traceless |
| x | y | z |
x |
-0.609 |
-1.715 |
0.000 |
y |
-1.715 |
2.923 |
0.000 |
z |
0.000 |
0.000 |
-2.314 |
|
Polar |
3z2-r2 | -4.627 |
x2-y2 | -2.355 |
xy | -1.715 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.714 |
-0.237 |
0.000 |
y |
-0.237 |
5.455 |
0.000 |
z |
0.000 |
0.000 |
2.337 |
<r2> (average value of r
2) Å
2
<r2> |
37.026 |
(<r2>)1/2 |
6.085 |