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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
HF/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7657 |
0.0000 |
|
0.5855 |
-0.4935 |
0.0000 |
| C2 |
1.2765 |
1.0477 |
0.0000 |
|
1.6237 |
0.3009 |
0.0000 |
| Cl3 |
-0.6180 |
-0.8673 |
0.0000 |
|
-1.0614 |
0.0864 |
0.0000 |
| H4 |
-0.7781 |
1.5012 |
0.0000 |
|
0.6464 |
-1.5624 |
0.0000 |
| H5 |
2.0341 |
0.2875 |
0.0000 |
|
1.5308 |
1.3700 |
0.0000 |
| H6 |
1.5903 |
2.0749 |
0.0000 |
|
2.6115 |
-0.1213 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
Cl3 |
H4 |
H5 |
H6 |
| C1 |
|
1.3073 |
1.7460 |
1.0707 |
2.0896 |
2.0599 |
| C2 |
1.3073 |
| 2.6937 |
2.1040 |
1.0732 |
1.0741 |
| Cl3 |
1.7460 |
2.6937 |
| 2.3739 |
2.8926 |
3.6787 |
| H4 |
1.0707 |
2.1040 |
2.3739 |
| 3.0629 |
2.4369 |
| H5 |
2.0896 |
1.0732 |
2.8926 |
3.0629 |
| 1.8417 |
| H6 |
2.0599 |
1.0741 |
3.6787 |
2.4369 |
1.8417 |
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Maximum atom distance is 3.6787Å
between atoms Cl3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
Cl3 |
123.182 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
122.450 |
|
C1 |
C2 |
H6 |
119.440 |
|
C2 |
C1 |
H4 |
124.157 |
|
Cl3 |
C1 |
H4 |
112.661 |
|
H5 |
C2 |
H6 |
118.111 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.