Jump to
S2C1
Energy calculated at PBE1PBE/cc-pVTZ
| hartrees |
Energy at 0K | -5185.763964 |
Energy at 298.15K | -5185.769010 |
HF Energy | -5185.763964 |
Nuclear repulsion energy | 328.307652 |
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/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.992 |
Br2 |
0.000 |
1.542 |
-0.085 |
Br3 |
0.000 |
-1.542 |
-0.085 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.8813 | 1.8813 |
Br2 | 1.8813 | | 3.0844 | Br3 | 1.8813 | 3.0844 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Br3 |
110.120 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.175 |
|
|
|
2 |
Br |
0.087 |
|
|
|
3 |
Br |
0.087 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.175 |
1.175 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.135 |
0.000 |
0.000 |
y |
0.000 |
-39.323 |
0.000 |
z |
0.000 |
0.000 |
-44.654 |
|
Traceless |
| x | y | z |
x |
0.854 |
0.000 |
0.000 |
y |
0.000 |
3.572 |
0.000 |
z |
0.000 |
0.000 |
-4.425 |
|
Polar |
3z2-r2 | -8.850 |
x2-y2 | -1.812 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.485 |
0.000 |
0.000 |
y |
0.000 |
11.881 |
0.000 |
z |
0.000 |
0.000 |
6.106 |
<r2> (average value of r
2) Å
2
<r2> |
198.948 |
(<r2>)1/2 |
14.105 |
Jump to
S1C1
Energy calculated at PBE1PBE/cc-pVTZ
| hartrees |
Energy at 0K | -5185.747716 |
Energy at 298.15K | -5185.752769 |
HF Energy | -5185.747716 |
Nuclear repulsion energy | 318.233268 |
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/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.711 |
Br2 |
0.000 |
1.651 |
-0.061 |
Br3 |
0.000 |
-1.651 |
-0.061 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.8227 | 1.8227 |
Br2 | 1.8227 | | 3.3024 | Br3 | 1.8227 | 3.3024 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.184 |
|
|
|
2 |
Br |
0.092 |
|
|
|
3 |
Br |
0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.485 |
0.485 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.627 |
0.000 |
0.000 |
y |
0.000 |
-38.387 |
0.000 |
z |
0.000 |
0.000 |
-41.983 |
|
Traceless |
| x | y | z |
x |
-2.442 |
0.000 |
0.000 |
y |
0.000 |
3.917 |
0.000 |
z |
0.000 |
0.000 |
-1.476 |
|
Polar |
3z2-r2 | -2.952 |
x2-y2 | -4.239 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.451 |
0.000 |
0.000 |
y |
0.000 |
11.277 |
0.000 |
z |
0.000 |
0.000 |
5.300 |
<r2> (average value of r
2) Å
2
<r2> |
219.747 |
(<r2>)1/2 |
14.824 |