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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 CH3CHCl2 (Ethane, 1,1-dichloro-)
1A' CS
1910171554
InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3 INChIKey=SCYULBFZEHDVBN-UHFFFAOYSA-N
B3PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2099 |
0.5065 |
0.0000 |
|
-0.3843 |
-0.3300 |
0.2099 |
| C2 |
-0.9679 |
1.4501 |
0.0000 |
|
-1.1002 |
-0.9447 |
-0.9679 |
| H3 |
1.1730 |
1.0240 |
0.0000 |
|
-0.7769 |
-0.6671 |
1.1730 |
| Cl4 |
0.2099 |
-0.5242 |
1.4740 |
|
1.3580 |
-0.7767 |
0.2099 |
| Cl5 |
0.2099 |
-0.5242 |
-1.4740 |
|
-0.5625 |
1.4598 |
0.2099 |
| H6 |
-1.9098 |
0.8897 |
0.0000 |
|
-0.6750 |
-0.5796 |
-1.9098 |
| H7 |
-0.9269 |
2.0854 |
0.8943 |
|
-0.9995 |
-2.0371 |
-0.9269 |
| H8 |
-0.9269 |
2.0854 |
-0.8943 |
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-2.1648 |
-0.6801 |
-0.9269 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5092 |
1.0933 |
1.7986 |
1.7986 |
2.1541 |
2.1413 |
2.1413 |
| C2 |
1.5092 |
| 2.1829 |
2.7309 |
2.7309 |
1.0960 |
1.0978 |
1.0978 |
| H3 |
1.0933 |
2.1829 |
| 2.3446 |
2.3446 |
3.0857 |
2.5172 |
2.5172 |
| Cl4 |
1.7986 |
2.7309 |
2.3446 |
| 2.9479 |
2.9437 |
2.9049 |
3.7029 |
| Cl5 |
1.7986 |
2.7309 |
2.3446 |
2.9479 |
| 2.9437 |
3.7029 |
2.9049 |
| H6 |
2.1541 |
1.0960 |
3.0857 |
2.9437 |
2.9437 |
| 1.7876 |
1.7876 |
| H7 |
2.1413 |
1.0978 |
2.5172 |
2.9049 |
3.7029 |
1.7876 |
| 1.7886 |
| H8 |
2.1413 |
1.0978 |
2.5172 |
3.7029 |
2.9049 |
1.7876 |
1.7886 |
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Maximum atom distance is 3.7029Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl4 |
110.997 |
|
C2 |
C1 |
Cl5 |
110.997 |
|
Cl4 |
C1 |
Cl5 |
110.069 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
110.550 |
|
C1 |
C2 |
H7 |
109.434 |
|
C1 |
C2 |
H8 |
109.434 |
|
C2 |
C1 |
H3 |
113.050 |
|
H3 |
C1 |
Cl4 |
105.739 |
|
H3 |
C1 |
Cl5 |
105.739 |
|
H6 |
C2 |
H7 |
109.145 |
|
H6 |
C2 |
H8 |
109.145 |
|
H7 |
C2 |
H8 |
109.110 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.