Jump to
S2C1
Energy calculated at BLYP/6-311G**
| hartrees |
Energy at 0K | -2612.713536 |
Energy at 298.15K | -2612.716224 |
HF Energy | -2612.713536 |
Nuclear repulsion energy | 68.818250 |
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 BLYP/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.026 |
1.588 |
0.000 |
Br2 |
0.026 |
-0.323 |
0.000 |
H3 |
-1.083 |
1.770 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.9102 | 1.1240 |
Br2 | 1.9102 | | 2.3688 | H3 | 1.1240 | 2.3688 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
99.369 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.218 |
|
|
|
2 |
Br |
0.083 |
|
|
|
3 |
H |
0.134 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.412 |
-0.757 |
0.000 |
1.602 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.573 |
-2.991 |
0.000 |
y |
-2.991 |
-25.995 |
0.000 |
z |
0.000 |
0.000 |
-23.874 |
|
Traceless |
| x | y | z |
x |
-0.638 |
-2.991 |
0.000 |
y |
-2.991 |
-1.271 |
0.000 |
z |
0.000 |
0.000 |
1.909 |
|
Polar |
3z2-r2 | 3.819 |
x2-y2 | 0.422 |
xy | -2.991 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.050 |
-0.315 |
0.000 |
y |
-0.315 |
6.630 |
0.000 |
z |
0.000 |
0.000 |
2.384 |
<r2> (average value of r
2) Å
2
<r2> |
38.808 |
(<r2>)1/2 |
6.230 |
Jump to
S1C1
Energy calculated at BLYP/6-311G**
| hartrees |
Energy at 0K | -2612.704829 |
Energy at 298.15K | -2612.707513 |
HF Energy | -2612.704829 |
Nuclear repulsion energy | 70.194959 |
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 BLYP/6-311G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.021 |
1.521 |
0.000 |
Br2 |
0.021 |
-0.323 |
0.000 |
H3 |
-0.864 |
2.163 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.8438 | 1.0935 |
Br2 | 1.8438 | | 2.6384 | H3 | 1.0935 | 2.6384 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.268 |
|
|
|
2 |
Br |
0.107 |
|
|
|
3 |
H |
0.161 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.807 |
-0.078 |
0.000 |
0.811 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.390 |
-1.801 |
0.000 |
y |
-1.801 |
-22.636 |
0.000 |
z |
0.000 |
0.000 |
-25.614 |
|
Traceless |
| x | y | z |
x |
-0.265 |
-1.801 |
0.000 |
y |
-1.801 |
2.366 |
0.000 |
z |
0.000 |
0.000 |
-2.100 |
|
Polar |
3z2-r2 | -4.201 |
x2-y2 | -1.754 |
xy | -1.801 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.562 |
-0.188 |
0.000 |
y |
-0.188 |
6.177 |
0.000 |
z |
0.000 |
0.000 |
2.211 |
<r2> (average value of r
2) Å
2
<r2> |
38.093 |
(<r2>)1/2 |
6.172 |