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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4694 |
-1.1573 |
0.0000 |
|
-1.1810 |
0.4060 |
0.0000 |
| C2 |
-0.4526 |
-2.1364 |
0.0000 |
|
-2.1087 |
-0.5676 |
0.0000 |
| Br3 |
0.0000 |
0.7480 |
0.0000 |
|
0.7469 |
0.0405 |
0.0000 |
| H4 |
1.5452 |
-1.3020 |
0.0000 |
|
-1.3838 |
1.4724 |
0.0000 |
| H5 |
-0.1246 |
-3.1756 |
0.0000 |
|
-3.1642 |
-0.2965 |
0.0000 |
| H6 |
-1.5215 |
-1.9411 |
0.0000 |
|
-1.8558 |
-1.6244 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3448 |
1.9623 |
1.0855 |
2.1039 |
2.1396 |
| C2 |
1.3448 |
| 2.9197 |
2.1650 |
1.0898 |
1.0866 |
| Br3 |
1.9623 |
2.9197 |
| 2.5671 |
3.9256 |
3.0897 |
| H4 |
1.0855 |
2.1650 |
2.5671 |
| 2.5097 |
3.1325 |
| H5 |
2.1039 |
1.0898 |
3.9256 |
2.5097 |
| 1.8642 |
| H6 |
2.1396 |
1.0866 |
3.0897 |
3.1325 |
1.8642 |
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Maximum atom distance is 3.9256Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
122.881 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.206 |
|
C1 |
C2 |
H6 |
122.926 |
|
C2 |
C1 |
H4 |
125.621 |
|
Br3 |
C1 |
H4 |
111.498 |
|
H5 |
C2 |
H6 |
117.868 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.