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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
B3LYPultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6499 |
0.0000 |
|
0.1890 |
0.6219 |
0.0000 |
| C2 |
1.2409 |
-0.2161 |
0.0000 |
|
1.1244 |
-0.5676 |
0.0000 |
| Br3 |
-1.6005 |
-0.5189 |
0.0000 |
|
-1.6822 |
-0.0310 |
0.0000 |
| Cl4 |
2.7120 |
0.8645 |
0.0000 |
|
2.8462 |
0.0385 |
0.0000 |
| H5 |
-0.0724 |
1.2678 |
0.8983 |
|
0.2994 |
1.2340 |
0.8983 |
| H6 |
-0.0724 |
1.2678 |
-0.8983 |
|
0.2994 |
1.2340 |
-0.8983 |
| H7 |
1.3074 |
-0.8377 |
0.8971 |
|
1.0073 |
-1.1817 |
0.8971 |
| H8 |
1.3074 |
-0.8377 |
-0.8971 |
|
1.0073 |
-1.1817 |
-0.8971 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5132 |
1.9819 |
2.7204 |
1.0927 |
1.0927 |
2.1742 |
2.1742 |
| C2 |
1.5132 |
| 2.8575 |
1.8254 |
2.1757 |
2.1757 |
1.0934 |
1.0934 |
| Br3 |
1.9819 |
2.8575 |
| 4.5289 |
2.5168 |
2.5168 |
3.0598 |
3.0598 |
| Cl4 |
2.7204 |
1.8254 |
4.5289 |
| 2.9533 |
2.9533 |
2.3823 |
2.3823 |
| H5 |
1.0927 |
2.1757 |
2.5168 |
2.9533 |
| 1.7967 |
2.5173 |
3.0920 |
| H6 |
1.0927 |
2.1757 |
2.5168 |
2.9533 |
1.7967 |
| 3.0920 |
2.5173 |
| H7 |
2.1742 |
1.0934 |
3.0598 |
2.3823 |
2.5173 |
3.0920 |
| 1.7942 |
| H8 |
2.1742 |
1.0934 |
3.0598 |
2.3823 |
3.0920 |
2.5173 |
1.7942 |
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Maximum atom distance is 4.5289Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
108.787 |
|
C2 |
C1 |
Br3 |
108.948 |
|
C2 |
C1 |
Cl4 |
39.437 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.042 |
|
C1 |
C2 |
H8 |
112.042 |
|
C2 |
C1 |
H6 |
112.206 |
|
Br3 |
C1 |
H5 |
106.257 |
|
Br3 |
C1 |
H6 |
106.257 |
|
Cl4 |
C2 |
H7 |
106.708 |
|
Cl4 |
C2 |
H8 |
106.708 |
|
H5 |
C1 |
H6 |
110.600 |
|
H7 |
C2 |
H8 |
110.255 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.