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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
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4581 |
-1.1182 |
0.0000 |
|
-1.1414 |
0.3967 |
0.0000 |
| C2 |
-0.4435 |
-2.0975 |
0.0000 |
|
-2.0704 |
-0.5567 |
0.0000 |
| Br3 |
0.0000 |
0.7319 |
0.0000 |
|
0.7309 |
0.0397 |
0.0000 |
| H4 |
1.5377 |
-1.2733 |
0.0000 |
|
-1.3549 |
1.4664 |
0.0000 |
| H5 |
-0.1058 |
-3.1378 |
0.0000 |
|
-3.1274 |
-0.2760 |
0.0000 |
| H6 |
-1.5193 |
-1.9124 |
0.0000 |
|
-1.8271 |
-1.6209 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3312 |
1.9060 |
1.0908 |
2.0969 |
2.1310 |
| C2 |
1.3312 |
| 2.8640 |
2.1459 |
1.0937 |
1.0917 |
| Br3 |
1.9060 |
2.8640 |
| 2.5270 |
3.8711 |
3.0497 |
| H4 |
1.0908 |
2.1459 |
2.5270 |
| 2.4855 |
3.1232 |
| H5 |
2.0969 |
1.0937 |
3.8711 |
2.4855 |
| 1.8707 |
| H6 |
2.1310 |
1.0917 |
3.0497 |
3.1232 |
1.8707 |
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Maximum atom distance is 3.8711Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
123.461 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.384 |
|
C1 |
C2 |
H6 |
122.865 |
|
C2 |
C1 |
H4 |
124.453 |
|
Br3 |
C1 |
H4 |
112.086 |
|
H5 |
C2 |
H6 |
117.751 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.