Jump to
S2C1
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -5186.464378 |
Energy at 298.15K | -5186.469376 |
HF Energy | -5186.464378 |
Nuclear repulsion energy | 324.091529 |
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 B3LYP/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.000 |
Br2 |
0.000 |
1.563 |
-0.086 |
Br3 |
0.000 |
-1.563 |
-0.086 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.9033 | 1.9033 |
Br2 | 1.9033 | | 3.1268 | Br3 | 1.9033 | 3.1268 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Br3 |
110.451 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.172 |
|
|
|
2 |
Br |
0.086 |
|
|
|
3 |
Br |
0.086 |
|
|
|
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 |
-1.108 |
1.108 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.367 |
0.000 |
0.000 |
y |
0.000 |
-39.701 |
0.000 |
z |
0.000 |
0.000 |
-44.807 |
|
Traceless |
| x | y | z |
x |
0.887 |
0.000 |
0.000 |
y |
0.000 |
3.386 |
0.000 |
z |
0.000 |
0.000 |
-4.273 |
|
Polar |
3z2-r2 | -8.545 |
x2-y2 | -1.666 |
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 |
4.472 |
0.000 |
0.000 |
y |
0.000 |
12.217 |
0.000 |
z |
0.000 |
0.000 |
6.161 |
<r2> (average value of r
2) Å
2
<r2> |
203.812 |
(<r2>)1/2 |
14.276 |
Jump to
S1C1
Energy calculated at B3LYP/cc-pVTZ
| hartrees |
Energy at 0K | -5186.442285 |
Energy at 298.15K | -5186.447299 |
HF Energy | -5186.442285 |
Nuclear repulsion energy | 314.855568 |
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 B3LYP/cc-pVTZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.718 |
Br2 |
0.000 |
1.669 |
-0.062 |
Br3 |
0.000 |
-1.669 |
-0.062 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
C1 | | 1.8419 | 1.8419 |
Br2 | 1.8419 | | 3.3382 | Br3 | 1.8419 | 3.3382 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.201 |
|
|
|
2 |
Br |
0.101 |
|
|
|
3 |
Br |
0.101 |
|
|
|
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 |
-0.525 |
0.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.852 |
0.000 |
0.000 |
y |
0.000 |
-38.578 |
0.000 |
z |
0.000 |
0.000 |
-42.231 |
|
Traceless |
| x | y | z |
x |
-2.447 |
0.000 |
0.000 |
y |
0.000 |
3.963 |
0.000 |
z |
0.000 |
0.000 |
-1.515 |
|
Polar |
3z2-r2 | -3.031 |
x2-y2 | -4.273 |
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 |
4.438 |
0.000 |
0.000 |
y |
0.000 |
11.686 |
0.000 |
z |
0.000 |
0.000 |
5.337 |
<r2> (average value of r
2) Å
2
<r2> |
224.107 |
(<r2>)1/2 |
14.970 |