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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4627 |
-1.1194 |
0.0000 |
|
-1.0924 |
0.5234 |
0.0000 |
| C2 |
-0.4455 |
-2.0911 |
0.0000 |
|
-2.1124 |
-0.3302 |
0.0000 |
| Br3 |
0.0000 |
0.7305 |
0.0000 |
|
0.7294 |
-0.0401 |
0.0000 |
| H4 |
1.5331 |
-1.2816 |
0.0000 |
|
-1.1956 |
1.6011 |
0.0000 |
| H5 |
-0.1246 |
-3.1280 |
0.0000 |
|
-3.1301 |
0.0471 |
0.0000 |
| H6 |
-1.5115 |
-1.8953 |
0.0000 |
|
-1.9753 |
-1.4052 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3301 |
1.9070 |
1.0826 |
2.0927 |
2.1211 |
| C2 |
1.3301 |
| 2.8566 |
2.1378 |
1.0854 |
1.0838 |
| Br3 |
1.9070 |
2.8566 |
| 2.5297 |
3.8605 |
3.0297 |
| H4 |
1.0826 |
2.1378 |
2.5297 |
| 2.4814 |
3.1058 |
| H5 |
2.0927 |
1.0854 |
3.8605 |
2.4814 |
| 1.8555 |
| H6 |
2.1211 |
1.0838 |
3.0297 |
3.1058 |
1.8555 |
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Maximum atom distance is 3.8605Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
122.891 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.736 |
|
C1 |
C2 |
H6 |
122.655 |
|
C2 |
C1 |
H4 |
124.450 |
|
Br3 |
C1 |
H4 |
112.659 |
|
H5 |
C2 |
H6 |
117.609 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.