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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 C2H3Cl (Ethene, chloro-)
1A' CS
1910171554
InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 INChIKey=BZHJMEDXRYGGRV-UHFFFAOYSA-N
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7572 |
0.0000 |
|
0.5724 |
0.4956 |
0.0000 |
| C2 |
1.2971 |
1.0360 |
0.0000 |
|
-0.0659 |
1.6587 |
0.0000 |
| Cl3 |
-0.6278 |
-0.8592 |
0.0000 |
|
-0.2385 |
-1.0370 |
0.0000 |
| H4 |
-0.7844 |
1.5138 |
0.0000 |
|
1.6579 |
0.3980 |
0.0000 |
| H5 |
2.0566 |
0.2549 |
0.0000 |
|
-1.1536 |
1.7216 |
0.0000 |
| H6 |
1.6176 |
2.0781 |
0.0000 |
|
0.5121 |
2.5832 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3267 |
1.7340 |
1.0899 |
2.1171 |
2.0884 |
| C2 |
1.3267 |
| 2.7012 |
2.1356 |
1.0895 |
1.0903 |
| Cl3 |
1.7340 |
2.7012 |
| 2.3782 |
2.9064 |
3.6972 |
| H4 |
1.0899 |
2.1356 |
2.3782 |
| 3.1075 |
2.4674 |
| H5 |
2.1171 |
1.0895 |
2.9064 |
3.1075 |
| 1.8754 |
| H6 |
2.0884 |
1.0903 |
3.6972 |
2.4674 |
1.8754 |
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Maximum atom distance is 3.6972Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
123.358 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.066 |
|
C1 |
C2 |
H6 |
119.229 |
|
C2 |
C1 |
H4 |
123.899 |
|
Cl3 |
C1 |
H4 |
112.743 |
|
H5 |
C2 |
H6 |
118.704 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.