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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C2H3Br (vinyl bromide)
1A' CS
1910171554
InChI=1S/C2H3Br/c1-2-3/h2H,1H2 INChIKey=INLLPKCGLOXCIV-UHFFFAOYSA-N
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4660 |
-1.1232 |
0.0000 |
|
-1.0959 |
0.5270 |
0.0000 |
| C2 |
-0.4480 |
-2.0961 |
0.0000 |
|
-2.1175 |
-0.3323 |
0.0000 |
| Br3 |
0.0000 |
0.7325 |
0.0000 |
|
0.7314 |
-0.0402 |
0.0000 |
| H4 |
1.5395 |
-1.2887 |
0.0000 |
|
-1.2022 |
1.6079 |
0.0000 |
| H5 |
-0.1307 |
-3.1374 |
0.0000 |
|
-3.1398 |
0.0417 |
0.0000 |
| H6 |
-1.5169 |
-1.8972 |
0.0000 |
|
-1.9776 |
-1.4105 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3349 |
1.9134 |
1.0862 |
2.1007 |
2.1286 |
| C2 |
1.3349 |
| 2.8639 |
2.1452 |
1.0886 |
1.0872 |
| Br3 |
1.9134 |
2.8639 |
| 2.5407 |
3.8721 |
3.0359 |
| H4 |
1.0862 |
2.1452 |
2.5407 |
| 2.4914 |
3.1164 |
| H5 |
2.1007 |
1.0886 |
3.8721 |
2.4914 |
| 1.8600 |
| H6 |
2.1286 |
1.0872 |
3.0359 |
3.1164 |
1.8600 |
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Maximum atom distance is 3.8721Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
122.690 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.838 |
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C1 |
C2 |
H6 |
122.675 |
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C2 |
C1 |
H4 |
124.453 |
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Br3 |
C1 |
H4 |
112.857 |
|
H5 |
C2 |
H6 |
117.487 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.