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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
MP2/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4621 |
-1.1088 |
0.0000 |
|
-1.1327 |
0.4001 |
0.0000 |
| C2 |
-0.4460 |
-2.0860 |
0.0000 |
|
-2.0581 |
-0.5607 |
0.0000 |
| Br3 |
0.0000 |
0.7273 |
0.0000 |
|
0.7262 |
0.0402 |
0.0000 |
| H4 |
1.5337 |
-1.2725 |
0.0000 |
|
-1.3554 |
1.4610 |
0.0000 |
| H5 |
-0.1177 |
-3.1207 |
0.0000 |
|
-3.1094 |
-0.2902 |
0.0000 |
| H6 |
-1.5129 |
-1.8930 |
0.0000 |
|
-1.8064 |
-1.6153 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3340 |
1.8934 |
1.0840 |
2.0938 |
2.1250 |
| C2 |
1.3340 |
| 2.8484 |
2.1403 |
1.0856 |
1.0842 |
| Br3 |
1.8934 |
2.8484 |
| 2.5202 |
3.8498 |
3.0257 |
| H4 |
1.0840 |
2.1403 |
2.5202 |
| 2.4786 |
3.1091 |
| H5 |
2.0938 |
1.0856 |
3.8498 |
2.4786 |
| 1.8584 |
| H6 |
2.1250 |
1.0842 |
3.0257 |
3.1091 |
1.8584 |
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Maximum atom distance is 3.8498Å
between atoms Br3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Br3 |
122.969 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
119.495 |
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C1 |
C2 |
H6 |
122.653 |
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C2 |
C1 |
H4 |
124.218 |
|
Br3 |
C1 |
H4 |
112.813 |
|
H5 |
C2 |
H6 |
117.851 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.