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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/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4671 |
-1.1552 |
0.0000 |
|
-1.1781 |
0.4059 |
0.0000 |
| C2 |
-0.4502 |
-2.1326 |
0.0000 |
|
-2.1061 |
-0.5614 |
0.0000 |
| Br3 |
0.0000 |
0.7469 |
0.0000 |
|
0.7459 |
0.0391 |
0.0000 |
| H4 |
1.5416 |
-1.3028 |
0.0000 |
|
-1.3818 |
1.4712 |
0.0000 |
| H5 |
-0.1240 |
-3.1716 |
0.0000 |
|
-3.1608 |
-0.2900 |
0.0000 |
| H6 |
-1.5187 |
-1.9403 |
0.0000 |
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-1.8581 |
-1.6183 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3405 |
1.9587 |
1.0846 |
2.1013 |
2.1354 |
| C2 |
1.3405 |
| 2.9145 |
2.1578 |
1.0890 |
1.0856 |
| Br3 |
1.9587 |
2.9145 |
| 2.5647 |
3.9205 |
3.0867 |
| H4 |
1.0846 |
2.1578 |
2.5647 |
| 2.5034 |
3.1260 |
| H5 |
2.1013 |
1.0890 |
3.9205 |
2.5034 |
| 1.8604 |
| H6 |
2.1354 |
1.0856 |
3.0867 |
3.1260 |
1.8604 |
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Maximum atom distance is 3.9205Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
123.019 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.385 |
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C1 |
C2 |
H6 |
122.981 |
|
C2 |
C1 |
H4 |
125.366 |
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Br3 |
C1 |
H4 |
111.616 |
|
H5 |
C2 |
H6 |
117.634 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.