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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 HCCBr (bromoacetylene)
1Σ C*V
1910171554
InChI=1S/C2HBr/c1-2-3/h1H INChIKey=RUEKPBLTWGFBOD-UHFFFAOYSA-N
B2PLYP/6-31G*
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
-2.3189 |
| C2 |
0.0000 |
0.0000 |
-1.1081 |
| Br3 |
0.0000 |
0.0000 |
0.6842 |
| H4 |
0.0000 |
0.0000 |
-3.3835 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
H4 |
| C1 |
|
1.2109 |
3.0031 |
1.0646 |
| C2 |
1.2109 |
| 1.7922 |
2.2754 |
| Br3 |
3.0031 |
1.7922 |
| 4.0676 |
| H4 |
1.0646 |
2.2754 |
4.0676 |
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Maximum atom distance is 4.0676Å
between atoms Br3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C1 |
C2 |
Br3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C2 |
C1 |
H4 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.