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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4641 |
-1.1550 |
0.0000 |
|
-1.1785 |
0.4008 |
0.0000 |
| C2 |
-0.4450 |
-2.1316 |
0.0000 |
|
-2.1043 |
-0.5599 |
0.0000 |
| Br3 |
0.0000 |
0.7472 |
0.0000 |
|
0.7461 |
0.0405 |
0.0000 |
| H4 |
1.5350 |
-1.3276 |
0.0000 |
|
-1.4089 |
1.4607 |
0.0000 |
| H5 |
-0.1361 |
-3.1763 |
0.0000 |
|
-3.1642 |
-0.3082 |
0.0000 |
| H6 |
-1.5134 |
-1.9288 |
0.0000 |
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-1.8439 |
-1.6158 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3342 |
1.9580 |
1.0847 |
2.1085 |
2.1235 |
| C2 |
1.3342 |
| 2.9130 |
2.1370 |
1.0894 |
1.0875 |
| Br3 |
1.9580 |
2.9130 |
| 2.5809 |
3.9259 |
3.0743 |
| H4 |
1.0847 |
2.1370 |
2.5809 |
| 2.4921 |
3.1071 |
| H5 |
2.1085 |
1.0894 |
3.9259 |
2.4921 |
| 1.8583 |
| H6 |
2.1235 |
1.0875 |
3.0743 |
3.1071 |
1.8583 |
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Maximum atom distance is 3.9259Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
123.338 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
120.578 |
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C1 |
C2 |
H6 |
122.202 |
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C2 |
C1 |
H4 |
123.798 |
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Br3 |
C1 |
H4 |
112.864 |
|
H5 |
C2 |
H6 |
117.220 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.