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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
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4599 |
-1.1137 |
0.0000 |
|
-1.1369 |
0.3989 |
0.0000 |
| C2 |
-0.4442 |
-2.0911 |
0.0000 |
|
-2.0639 |
-0.5569 |
0.0000 |
| Br3 |
0.0000 |
0.7293 |
0.0000 |
|
0.7282 |
0.0395 |
0.0000 |
| H4 |
1.5264 |
-1.2796 |
0.0000 |
|
-1.3605 |
1.4548 |
0.0000 |
| H5 |
-0.1136 |
-3.1208 |
0.0000 |
|
-3.1100 |
-0.2826 |
0.0000 |
| H6 |
-1.5070 |
-1.8976 |
0.0000 |
|
-1.8131 |
-1.6077 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3314 |
1.8995 |
1.0794 |
2.0875 |
2.1174 |
| C2 |
1.3314 |
| 2.8551 |
2.1311 |
1.0815 |
1.0803 |
| Br3 |
1.8995 |
2.8551 |
| 2.5231 |
3.8518 |
3.0285 |
| H4 |
1.0794 |
2.1311 |
2.5231 |
| 2.4657 |
3.0958 |
| H5 |
2.0875 |
1.0815 |
3.8518 |
2.4657 |
| 1.8542 |
| H6 |
2.1174 |
1.0803 |
3.0285 |
3.0958 |
1.8542 |
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Maximum atom distance is 3.8518Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
123.220 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.433 |
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C1 |
C2 |
H6 |
122.452 |
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C2 |
C1 |
H4 |
123.924 |
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Br3 |
C1 |
H4 |
112.856 |
|
H5 |
C2 |
H6 |
118.115 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.