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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
BLYP/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4591 |
-1.1357 |
0.0000 |
|
-1.1586 |
0.3979 |
0.0000 |
| C2 |
-0.4440 |
-2.1149 |
0.0000 |
|
-2.0882 |
-0.5561 |
0.0000 |
| Br3 |
0.0000 |
0.7394 |
0.0000 |
|
0.7384 |
0.0394 |
0.0000 |
| H4 |
1.5372 |
-1.2886 |
0.0000 |
|
-1.3686 |
1.4663 |
0.0000 |
| H5 |
-0.1087 |
-3.1547 |
0.0000 |
|
-3.1444 |
-0.2767 |
0.0000 |
| H6 |
-1.5188 |
-1.9324 |
0.0000 |
|
-1.8488 |
-1.6196 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3320 |
1.9305 |
1.0888 |
2.0972 |
2.1323 |
| C2 |
1.3320 |
| 2.8886 |
2.1466 |
1.0925 |
1.0902 |
| Br3 |
1.9305 |
2.8886 |
| 2.5447 |
3.8956 |
3.0734 |
| H4 |
1.0888 |
2.1466 |
2.5447 |
| 2.4882 |
3.1231 |
| H5 |
2.0972 |
1.0925 |
3.8956 |
2.4882 |
| 1.8661 |
| H6 |
2.1323 |
1.0902 |
3.0734 |
3.1231 |
1.8661 |
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Maximum atom distance is 3.8956Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
123.555 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.439 |
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C1 |
C2 |
H6 |
123.055 |
|
C2 |
C1 |
H4 |
124.619 |
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Br3 |
C1 |
H4 |
111.826 |
|
H5 |
C2 |
H6 |
117.506 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.