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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/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.3547 |
-0.1075 |
0.0000 |
|
-0.9758 |
0.9459 |
0.0000 |
| C2 |
0.0000 |
0.6616 |
0.0000 |
|
-0.4214 |
-0.5100 |
0.0000 |
| H3 |
2.1902 |
0.6279 |
0.0000 |
|
-2.0883 |
0.9113 |
0.0000 |
| H4 |
1.4477 |
-0.7484 |
0.9002 |
|
-0.6392 |
1.4991 |
0.9002 |
| H5 |
1.4477 |
-0.7484 |
-0.9002 |
|
-0.6392 |
1.4991 |
-0.9002 |
| Cl6 |
-1.4625 |
-0.5579 |
0.0000 |
|
1.4827 |
-0.5016 |
0.0000 |
| H7 |
-0.1335 |
1.2789 |
0.9074 |
|
-0.7117 |
-1.0709 |
0.9074 |
| H8 |
-0.1335 |
1.2789 |
-0.9074 |
|
-0.7117 |
-1.0709 |
-0.9074 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
H5 |
Cl6 |
H7 |
H8 |
| C1 |
|
1.5578 |
1.1130 |
1.1089 |
1.1089 |
2.8530 |
2.2272 |
2.2272 |
| C2 |
1.5578 |
| 2.1905 |
2.2122 |
2.2122 |
1.9042 |
1.1056 |
1.1056 |
| H3 |
1.1130 |
2.1905 |
| 1.8043 |
1.8043 |
3.8404 |
2.5782 |
2.5782 |
| H4 |
1.1089 |
2.2122 |
1.8043 |
| 1.8003 |
3.0522 |
2.5710 |
3.1428 |
| H5 |
1.1089 |
2.2122 |
1.8043 |
1.8003 |
| 3.0522 |
3.1428 |
2.5710 |
| Cl6 |
2.8530 |
1.9042 |
3.8404 |
3.0522 |
3.0522 |
| 2.4420 |
2.4420 |
| H7 |
2.2272 |
1.1056 |
2.5782 |
2.5710 |
3.1428 |
2.4420 |
| 1.8149 |
| H8 |
2.2272 |
1.1056 |
2.5782 |
3.1428 |
2.5710 |
2.4420 |
1.8149 |
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Maximum atom distance is 3.8404Å
between atoms H3 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
110.596 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
112.375 |
|
C1 |
C2 |
H8 |
112.375 |
|
C2 |
C1 |
H3 |
109.066 |
|
C2 |
C1 |
H4 |
110.991 |
|
C2 |
C1 |
H5 |
110.991 |
|
H3 |
C1 |
H4 |
108.597 |
|
H3 |
C1 |
H5 |
108.597 |
|
H4 |
C1 |
H5 |
108.536 |
|
Cl6 |
C2 |
H7 |
105.355 |
|
Cl6 |
C2 |
H8 |
105.355 |
|
H7 |
C2 |
H8 |
110.324 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.