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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/6-31G*
Point group is not available
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.4610 |
-1.1205 |
0.0000 |
| C2 |
-0.4442 |
-2.0902 |
0.0000 |
| Br3 |
0.0000 |
0.7305 |
0.0000 |
| H4 |
1.5327 |
-1.2803 |
0.0000 |
| H5 |
-0.1216 |
-3.1283 |
0.0000 |
| H6 |
-1.5115 |
-1.8945 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3265 |
1.9076 |
1.0836 |
2.0906 |
2.1189 |
| C2 |
1.3265 |
| 2.8555 |
2.1364 |
1.0871 |
1.0851 |
| Br3 |
1.9076 |
2.8555 |
| 2.5284 |
3.8607 |
3.0291 |
| H4 |
1.0836 |
2.1364 |
2.5284 |
| 2.4803 |
3.1056 |
| H5 |
2.0906 |
1.0871 |
3.8607 |
2.4803 |
| 1.8586 |
| H6 |
2.1189 |
1.0851 |
3.0291 |
3.1056 |
1.8586 |
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Maximum atom distance is 3.8607Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C2 |
C1 |
Br3 |
122.987 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C1 |
C2 |
H5 |
119.705 |
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C1 |
C2 |
H6 |
122.635 |
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C2 |
C1 |
H4 |
124.550 |
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Br3 |
C1 |
H4 |
112.464 |
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H5 |
C2 |
H6 |
117.660 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.