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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
B3LYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6327 |
0.0000 |
|
-0.1636 |
-0.6111 |
0.0000 |
| C2 |
1.2350 |
-0.3137 |
0.0000 |
|
-1.1119 |
0.6224 |
0.0000 |
| Br3 |
-1.6433 |
-0.4042 |
0.0000 |
|
1.6920 |
-0.0346 |
0.0000 |
| Cl4 |
2.7970 |
0.6812 |
0.0000 |
|
-2.8780 |
0.0655 |
0.0000 |
| H5 |
0.0205 |
1.2772 |
0.8966 |
|
-0.3502 |
-1.2285 |
0.8966 |
| H6 |
0.0205 |
1.2772 |
-0.8966 |
|
-0.3502 |
-1.2285 |
-0.8966 |
| H7 |
1.2581 |
-0.9505 |
0.9036 |
|
-0.9695 |
1.2436 |
0.9036 |
| H8 |
1.2581 |
-0.9505 |
-0.9036 |
|
-0.9695 |
1.2436 |
-0.9036 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Br3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5559 |
1.9431 |
2.7974 |
1.1045 |
1.1045 |
2.2149 |
2.2149 |
| C2 |
1.5559 |
| 2.8798 |
1.8519 |
2.1932 |
2.1932 |
1.1057 |
1.1057 |
| Br3 |
1.9431 |
2.8798 |
| 4.5711 |
2.5297 |
2.5297 |
3.0876 |
3.0876 |
| Cl4 |
2.7974 |
1.8519 |
4.5711 |
| 2.9780 |
2.9780 |
2.4181 |
2.4181 |
| H5 |
1.1045 |
2.1932 |
2.5297 |
2.9780 |
| 1.7932 |
2.5485 |
3.1202 |
| H6 |
1.1045 |
2.1932 |
2.5297 |
2.9780 |
1.7932 |
| 3.1202 |
2.5485 |
| H7 |
2.2149 |
1.1057 |
3.0876 |
2.4181 |
2.5485 |
3.1202 |
| 1.8072 |
| H8 |
2.2149 |
1.1057 |
3.0876 |
2.4181 |
3.1202 |
2.5485 |
1.8072 |
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Maximum atom distance is 4.5711Å
between atoms Br3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl4 |
110.046 |
|
C2 |
C1 |
Br3 |
110.289 |
|
C2 |
C1 |
Cl4 |
38.454 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.524 |
|
C1 |
C2 |
H8 |
111.524 |
|
C2 |
C1 |
H6 |
109.891 |
|
Br3 |
C1 |
H5 |
109.095 |
|
Br3 |
C1 |
H6 |
109.095 |
|
Cl4 |
C2 |
H7 |
106.965 |
|
Cl4 |
C2 |
H8 |
106.965 |
|
H5 |
C1 |
H6 |
108.548 |
|
H7 |
C2 |
H8 |
109.614 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.