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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
MP2/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4657 |
-1.1164 |
0.0000 |
|
-1.0890 |
0.5267 |
0.0000 |
| C2 |
-0.4481 |
-2.0881 |
0.0000 |
|
-2.1097 |
-0.3321 |
0.0000 |
| Br3 |
0.0000 |
0.7292 |
0.0000 |
|
0.7281 |
-0.0403 |
0.0000 |
| H4 |
1.5375 |
-1.2816 |
0.0000 |
|
-1.1947 |
1.6059 |
0.0000 |
| H5 |
-0.1289 |
-3.1261 |
0.0000 |
|
-3.1284 |
0.0440 |
0.0000 |
| H6 |
-1.5143 |
-1.8886 |
0.0000 |
|
-1.9694 |
-1.4076 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3339 |
1.9035 |
1.0844 |
2.0958 |
2.1253 |
| C2 |
1.3339 |
| 2.8528 |
2.1431 |
1.0859 |
1.0846 |
| Br3 |
1.9035 |
2.8528 |
| 2.5312 |
3.8575 |
3.0243 |
| H4 |
1.0844 |
2.1431 |
2.5312 |
| 2.4858 |
3.1115 |
| H5 |
2.0958 |
1.0859 |
3.8575 |
2.4858 |
| 1.8575 |
| H6 |
2.1253 |
1.0846 |
3.0243 |
3.1115 |
1.8575 |
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Maximum atom distance is 3.8575Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
122.594 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.663 |
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C1 |
C2 |
H6 |
122.644 |
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C2 |
C1 |
H4 |
124.482 |
|
Br3 |
C1 |
H4 |
112.924 |
|
H5 |
C2 |
H6 |
117.693 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.