Jump to
S2C1
Energy calculated at PBE1PBE/6-31G*
| hartrees |
Energy at 0K | -2609.882866 |
Energy at 298.15K | -2609.885592 |
HF Energy | -2609.882866 |
Nuclear repulsion energy | 70.387945 |
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 PBE1PBE/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.026 |
1.548 |
0.000 |
Br2 |
0.026 |
-0.315 |
0.000 |
H3 |
-1.072 |
1.749 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.8638 | 1.1163 |
Br2 | 1.8638 | | 2.3386 | H3 | 1.1163 | 2.3386 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
100.370 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.160 |
|
|
|
2 |
Br |
-0.023 |
|
|
|
3 |
H |
0.183 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.392 |
-0.668 |
0.000 |
1.544 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.007 |
-3.009 |
0.000 |
y |
-3.009 |
-25.319 |
0.000 |
z |
0.000 |
0.000 |
-23.441 |
|
Traceless |
| x | y | z |
x |
-0.627 |
-3.009 |
0.000 |
y |
-3.009 |
-1.095 |
0.000 |
z |
0.000 |
0.000 |
1.722 |
|
Polar |
3z2-r2 | 3.445 |
x2-y2 | 0.312 |
xy | -3.009 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.156 |
-0.349 |
0.000 |
y |
-0.349 |
5.900 |
0.000 |
z |
0.000 |
0.000 |
2.608 |
<r2> (average value of r
2) Å
2
<r2> |
37.462 |
(<r2>)1/2 |
6.121 |
Jump to
S1C1
Energy calculated at PBE1PBE/6-31G*
| hartrees |
Energy at 0K | -2609.886091 |
Energy at 298.15K | -2609.888803 |
HF Energy | -2609.886091 |
Nuclear repulsion energy | 71.288611 |
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 PBE1PBE/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.021 |
1.496 |
0.000 |
Br2 |
0.021 |
-0.318 |
0.000 |
H3 |
-0.852 |
2.141 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.8138 | 1.0858 |
Br2 | 1.8138 | | 2.6096 | H3 | 1.0858 | 2.6096 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.195 |
|
|
|
2 |
Br |
-0.019 |
|
|
|
3 |
H |
0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.749 |
0.263 |
0.000 |
0.794 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.931 |
-1.721 |
0.000 |
y |
-1.721 |
-21.573 |
0.000 |
z |
0.000 |
0.000 |
-25.071 |
|
Traceless |
| x | y | z |
x |
-0.608 |
-1.721 |
0.000 |
y |
-1.721 |
2.928 |
0.000 |
z |
0.000 |
0.000 |
-2.319 |
|
Polar |
3z2-r2 | -4.638 |
x2-y2 | -2.357 |
xy | -1.721 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.709 |
-0.235 |
0.000 |
y |
-0.235 |
5.446 |
0.000 |
z |
0.000 |
0.000 |
2.334 |
<r2> (average value of r
2) Å
2
<r2> |
36.986 |
(<r2>)1/2 |
6.082 |