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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 CH2BrCH2Cl (1-bromo-2-chloroethane)
1A' CS
1910171554
InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2 INChIKey=IBYHHJPAARCAIE-UHFFFAOYSA-N
MP2=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6382 |
0.0000 |
|
0.1504 |
0.6202 |
0.0000 |
| C2 |
1.1953 |
-0.2819 |
0.0000 |
|
1.0952 |
-0.5557 |
0.0000 |
| Br3 |
-1.5780 |
-0.4162 |
0.0000 |
|
-1.6316 |
-0.0326 |
0.0000 |
| Cl4 |
2.6857 |
0.6892 |
0.0000 |
|
2.7725 |
0.0367 |
0.0000 |
| H5 |
-0.0067 |
1.2678 |
0.8850 |
|
0.2923 |
1.2337 |
0.8850 |
| H6 |
-0.0067 |
1.2678 |
-0.8850 |
|
0.2923 |
1.2337 |
-0.8850 |
| H7 |
1.2070 |
-0.9106 |
0.8859 |
|
0.9584 |
-1.1695 |
0.8859 |
| H8 |
1.2070 |
-0.9106 |
-0.8859 |
|
0.9584 |
-1.1695 |
-0.8859 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5084 |
1.8979 |
2.6862 |
1.0861 |
1.0861 |
2.1542 |
2.1542 |
| C2 |
1.5084 |
| 2.7765 |
1.7789 |
2.1516 |
2.1516 |
1.0864 |
1.0864 |
| Br3 |
1.8979 |
2.7765 |
| 4.4047 |
2.4674 |
2.4674 |
2.9641 |
2.9641 |
| Cl4 |
2.6862 |
1.7789 |
4.4047 |
| 2.8926 |
2.8926 |
2.3518 |
2.3518 |
| H5 |
1.0861 |
2.1516 |
2.4674 |
2.8926 |
| 1.7700 |
2.4937 |
3.0585 |
| H6 |
1.0861 |
2.1516 |
2.4674 |
2.8926 |
1.7700 |
| 3.0585 |
2.4937 |
| H7 |
2.1542 |
1.0864 |
2.9641 |
2.3518 |
2.4937 |
3.0585 |
| 1.7719 |
| H8 |
2.1542 |
1.0864 |
2.9641 |
2.3518 |
3.0585 |
2.4937 |
1.7719 |
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Maximum atom distance is 4.4047Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
109.327 |
|
C2 |
C1 |
Br3 |
108.660 |
|
C2 |
C1 |
Cl4 |
38.675 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.196 |
|
C1 |
C2 |
H8 |
111.196 |
|
C2 |
C1 |
H6 |
111.005 |
|
Br3 |
C1 |
H5 |
108.480 |
|
Br3 |
C1 |
H6 |
108.480 |
|
Cl4 |
C2 |
H7 |
107.870 |
|
Cl4 |
C2 |
H8 |
107.870 |
|
H5 |
C1 |
H6 |
109.140 |
|
H7 |
C2 |
H8 |
109.266 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.