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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 CH3CH2Cl (Ethyl chloride)
1A' CS
1910171554
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3 INChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N
PBEPBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5130 |
0.6760 |
0.0000 |
|
-1.6113 |
0.3872 |
0.0000 |
| C2 |
0.0000 |
0.8190 |
0.0000 |
|
-0.4996 |
-0.6490 |
0.0000 |
| H3 |
1.9749 |
1.6799 |
0.0000 |
|
-2.5897 |
-0.1266 |
0.0000 |
| H4 |
1.8620 |
0.1342 |
0.8937 |
|
-1.5574 |
1.0294 |
0.8937 |
| H5 |
1.8620 |
0.1342 |
-0.8937 |
|
-1.5574 |
1.0294 |
-0.8937 |
| Cl6 |
-0.8265 |
-0.8009 |
0.0000 |
|
1.1435 |
0.1305 |
0.0000 |
| H7 |
-0.3630 |
1.3485 |
0.8943 |
|
-0.5348 |
-1.2900 |
0.8943 |
| H8 |
-0.3630 |
1.3485 |
-0.8943 |
|
-0.5348 |
-1.2900 |
-0.8943 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5198 |
1.1051 |
1.1018 |
1.1018 |
2.7668 |
2.1844 |
2.1844 |
| C2 |
1.5198 |
| 2.1544 |
2.1760 |
2.1760 |
1.8186 |
1.1009 |
1.1009 |
| H3 |
1.1051 |
2.1544 |
| 1.7890 |
1.7890 |
3.7420 |
2.5250 |
2.5250 |
| H4 |
1.1018 |
2.1760 |
1.7890 |
| 1.7874 |
2.9835 |
2.5348 |
3.1020 |
| H5 |
1.1018 |
2.1760 |
1.7890 |
1.7874 |
| 2.9835 |
3.1020 |
2.5348 |
| Cl6 |
2.7668 |
1.8186 |
3.7420 |
2.9835 |
2.9835 |
| 2.3737 |
2.3737 |
| H7 |
2.1844 |
1.1009 |
2.5250 |
2.5348 |
3.1020 |
2.3737 |
| 1.7886 |
| H8 |
2.1844 |
1.1009 |
2.5250 |
3.1020 |
2.5348 |
2.3737 |
1.7886 |
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Maximum atom distance is 3.7420Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
111.633 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.934 |
|
C1 |
C2 |
H8 |
111.934 |
|
C2 |
C1 |
H3 |
109.306 |
|
C2 |
C1 |
H4 |
111.198 |
|
C2 |
C1 |
H5 |
111.198 |
|
H3 |
C1 |
H4 |
108.320 |
|
H3 |
C1 |
H5 |
108.320 |
|
H4 |
C1 |
H5 |
108.410 |
|
Cl6 |
C2 |
H7 |
106.173 |
|
Cl6 |
C2 |
H8 |
106.173 |
|
H7 |
C2 |
H8 |
108.658 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.