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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4601 |
-1.1083 |
0.0000 |
|
-1.1317 |
0.3989 |
0.0000 |
| C2 |
-0.4453 |
-2.0891 |
0.0000 |
|
-2.0617 |
-0.5588 |
0.0000 |
| Br3 |
0.0000 |
0.7278 |
0.0000 |
|
0.7267 |
0.0397 |
0.0000 |
| H4 |
1.5269 |
-1.2766 |
0.0000 |
|
-1.3581 |
1.4549 |
0.0000 |
| H5 |
-0.1079 |
-3.1163 |
0.0000 |
|
-3.1057 |
-0.2779 |
0.0000 |
| H6 |
-1.5077 |
-1.8944 |
0.0000 |
|
-1.8092 |
-1.6089 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3349 |
1.8928 |
1.0800 |
2.0868 |
2.1190 |
| C2 |
1.3349 |
| 2.8519 |
2.1331 |
1.0812 |
1.0801 |
| Br3 |
1.8928 |
2.8519 |
| 2.5197 |
3.8455 |
3.0247 |
| H4 |
1.0800 |
2.1331 |
2.5197 |
| 2.4611 |
3.0969 |
| H5 |
2.0868 |
1.0812 |
3.8455 |
2.4611 |
| 1.8581 |
| H6 |
2.1190 |
1.0801 |
3.0247 |
3.0969 |
1.8581 |
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Maximum atom distance is 3.8455Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
123.222 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.102 |
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C1 |
C2 |
H6 |
122.323 |
|
C2 |
C1 |
H4 |
123.743 |
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Br3 |
C1 |
H4 |
113.035 |
|
H5 |
C2 |
H6 |
118.575 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.