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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4688 |
-1.1242 |
0.0000 |
|
-1.1482 |
0.4063 |
0.0000 |
| C2 |
-0.4496 |
-2.0949 |
0.0000 |
|
-2.0670 |
-0.5641 |
0.0000 |
| Br3 |
0.0000 |
0.7322 |
0.0000 |
|
0.7311 |
0.0403 |
0.0000 |
| H4 |
1.5388 |
-1.2907 |
0.0000 |
|
-1.3734 |
1.4655 |
0.0000 |
| H5 |
-0.1406 |
-3.1357 |
0.0000 |
|
-3.1233 |
-0.3128 |
0.0000 |
| H6 |
-1.5134 |
-1.8859 |
0.0000 |
|
-1.7998 |
-1.6148 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3363 |
1.9146 |
1.0829 |
2.1019 |
2.1235 |
| C2 |
1.3363 |
| 2.8626 |
2.1449 |
1.0858 |
1.0841 |
| Br3 |
1.9146 |
2.8626 |
| 2.5416 |
3.8705 |
3.0240 |
| H4 |
1.0829 |
2.1449 |
2.5416 |
| 2.4949 |
3.1096 |
| H5 |
2.1019 |
1.0858 |
3.8705 |
2.4949 |
| 1.8565 |
| H6 |
2.1235 |
1.0841 |
3.0240 |
3.1096 |
1.8565 |
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Maximum atom distance is 3.8705Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
122.412 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
120.051 |
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C1 |
C2 |
H6 |
122.301 |
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C2 |
C1 |
H4 |
124.568 |
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Br3 |
C1 |
H4 |
113.020 |
|
H5 |
C2 |
H6 |
117.648 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.