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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4626 |
-1.0851 |
0.0000 |
|
-1.0572 |
0.5233 |
0.0000 |
| C2 |
-0.4458 |
-2.0555 |
0.0000 |
|
-2.0775 |
-0.3288 |
0.0000 |
| Br3 |
0.0000 |
0.7154 |
0.0000 |
|
0.7142 |
-0.0405 |
0.0000 |
| H4 |
1.5317 |
-1.2475 |
0.0000 |
|
-1.1589 |
1.5999 |
0.0000 |
| H5 |
-0.1233 |
-3.0896 |
0.0000 |
|
-3.0917 |
0.0518 |
0.0000 |
| H6 |
-1.5090 |
-1.8562 |
0.0000 |
|
-1.9387 |
-1.4016 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3293 |
1.8590 |
1.0814 |
2.0884 |
2.1170 |
| C2 |
1.3293 |
| 2.8065 |
2.1363 |
1.0833 |
1.0817 |
| Br3 |
1.8590 |
2.8065 |
| 2.4898 |
3.8070 |
2.9816 |
| H4 |
1.0814 |
2.1363 |
2.4898 |
| 2.4764 |
3.1011 |
| H5 |
2.0884 |
1.0833 |
3.8070 |
2.4764 |
| 1.8552 |
| H6 |
2.1170 |
1.0817 |
2.9816 |
3.1011 |
1.8552 |
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Maximum atom distance is 3.8070Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
122.479 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.563 |
|
C1 |
C2 |
H6 |
122.495 |
|
C2 |
C1 |
H4 |
124.476 |
|
Br3 |
C1 |
H4 |
113.046 |
|
H5 |
C2 |
H6 |
117.942 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.