Jump to
S2C1
Energy calculated at SVWN/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2609.735445 |
Energy at 298.15K | -2609.738179 |
HF Energy | -2609.735445 |
Nuclear repulsion energy | 71.366852 |
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 SVWN/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.026 |
1.524 |
0.000 |
Br2 |
0.026 |
-0.311 |
0.000 |
H3 |
-1.076 |
1.734 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.8349 | 1.1220 |
Br2 | 1.8349 | | 2.3232 | H3 | 1.1220 | 2.3232 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
H3 |
100.803 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.662 |
|
|
|
2 |
Br |
0.379 |
|
|
|
3 |
H |
0.284 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.305 |
-1.063 |
0.000 |
1.684 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.436 |
-3.117 |
0.000 |
y |
-3.117 |
-26.400 |
0.000 |
z |
0.000 |
0.000 |
-23.943 |
|
Traceless |
| x | y | z |
x |
-0.265 |
-3.117 |
0.000 |
y |
-3.117 |
-1.711 |
0.000 |
z |
0.000 |
0.000 |
1.975 |
|
Polar |
3z2-r2 | 3.950 |
x2-y2 | 0.964 |
xy | -3.117 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.801 |
-0.020 |
0.000 |
y |
-0.020 |
7.536 |
0.000 |
z |
0.000 |
0.000 |
4.245 |
<r2> (average value of r
2) Å
2
<r2> |
37.288 |
(<r2>)1/2 |
6.106 |
Jump to
S1C1
Energy calculated at SVWN/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2609.727772 |
Energy at 298.15K | -2609.730478 |
HF Energy | -2609.727772 |
Nuclear repulsion energy | 72.315425 |
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 SVWN/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.021 |
1.471 |
0.000 |
Br2 |
0.021 |
-0.313 |
0.000 |
H3 |
-0.849 |
2.134 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
H3 |
C1 | | 1.7843 | 1.0936 |
Br2 | 1.7843 | | 2.5974 | H3 | 1.0936 | 2.5974 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.710 |
|
|
|
2 |
Br |
0.412 |
|
|
|
3 |
H |
0.298 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.740 |
-0.208 |
0.000 |
0.769 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.358 |
-1.857 |
0.000 |
y |
-1.857 |
-22.936 |
0.000 |
z |
0.000 |
0.000 |
-25.653 |
|
Traceless |
| x | y | z |
x |
-0.063 |
-1.857 |
0.000 |
y |
-1.857 |
2.069 |
0.000 |
z |
0.000 |
0.000 |
-2.006 |
|
Polar |
3z2-r2 | -4.013 |
x2-y2 | -1.422 |
xy | -1.857 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.423 |
-0.073 |
0.000 |
y |
-0.073 |
7.250 |
-0.001 |
z |
0.000 |
-0.001 |
4.419 |
<r2> (average value of r
2) Å
2
<r2> |
36.898 |
(<r2>)1/2 |
6.074 |