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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
MP2/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5056 |
0.6452 |
0.0000 |
|
1.5923 |
-0.3846 |
0.0000 |
| C2 |
0.0000 |
0.8132 |
0.0000 |
|
0.4868 |
0.6514 |
0.0000 |
| H3 |
1.9823 |
1.6299 |
0.0000 |
|
2.5636 |
0.1188 |
0.0000 |
| H4 |
1.8357 |
0.0996 |
0.8853 |
|
1.5300 |
-1.0192 |
0.8853 |
| H5 |
1.8357 |
0.0996 |
-0.8853 |
|
1.5300 |
-1.0192 |
-0.8853 |
| Cl6 |
-0.8234 |
-0.7802 |
0.0000 |
|
-1.1266 |
-0.1320 |
0.0000 |
| H7 |
-0.3449 |
1.3419 |
0.8883 |
|
0.5271 |
1.2813 |
0.8883 |
| H8 |
-0.3449 |
1.3419 |
-0.8883 |
|
0.5271 |
1.2813 |
-0.8883 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5150 |
1.0940 |
1.0910 |
1.0910 |
2.7306 |
2.1677 |
2.1677 |
| C2 |
1.5150 |
| 2.1440 |
2.1593 |
2.1593 |
1.7935 |
1.0897 |
1.0897 |
| H3 |
1.0940 |
2.1440 |
| 1.7740 |
1.7740 |
3.6987 |
2.5076 |
2.5076 |
| H4 |
1.0910 |
2.1593 |
1.7740 |
| 1.7706 |
2.9374 |
2.5096 |
3.0731 |
| H5 |
1.0910 |
2.1593 |
1.7740 |
1.7706 |
| 2.9374 |
3.0731 |
2.5096 |
| Cl6 |
2.7306 |
1.7935 |
3.6987 |
2.9374 |
2.9374 |
| 2.3497 |
2.3497 |
| H7 |
2.1677 |
1.0897 |
2.5076 |
2.5096 |
3.0731 |
2.3497 |
| 1.7765 |
| H8 |
2.1677 |
1.0897 |
2.5076 |
3.0731 |
2.5096 |
2.3497 |
1.7765 |
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Maximum atom distance is 3.6987Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.961 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
111.614 |
|
C1 |
C2 |
H8 |
111.614 |
|
C2 |
C1 |
H3 |
109.462 |
|
C2 |
C1 |
H4 |
110.862 |
|
C2 |
C1 |
H5 |
110.862 |
|
H3 |
C1 |
H4 |
108.559 |
|
H3 |
C1 |
H5 |
108.559 |
|
H4 |
C1 |
H5 |
108.473 |
|
Cl6 |
C2 |
H7 |
106.602 |
|
Cl6 |
C2 |
H8 |
106.602 |
|
H7 |
C2 |
H8 |
109.201 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.