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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C3H5Cl (1-chloro-1-propene(E))
1A' CS
1910171554
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+ INChIKey=OWXJKYNZGFSVRC-NSCUHMNNSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4508 |
0.0000 |
|
0.0398 |
-0.4490 |
0.0000 |
| C2 |
0.9162 |
-0.5022 |
0.0000 |
|
-0.9570 |
0.4193 |
0.0000 |
| C3 |
2.3890 |
-0.2247 |
0.0000 |
|
-2.3995 |
0.0127 |
0.0000 |
| Cl4 |
-1.7050 |
0.1277 |
0.0000 |
|
1.7097 |
0.0235 |
0.0000 |
| H5 |
0.2294 |
1.5053 |
0.0000 |
|
-0.0955 |
-1.5197 |
0.0000 |
| H6 |
0.6032 |
-1.5392 |
0.0000 |
|
-0.7369 |
1.4799 |
0.0000 |
| H7 |
2.5931 |
0.8452 |
0.0000 |
|
-2.5082 |
-1.0711 |
0.0000 |
| H8 |
2.8643 |
-0.6629 |
0.8788 |
|
-2.9117 |
0.4072 |
0.8788 |
| H9 |
2.8643 |
-0.6629 |
-0.8788 |
|
-2.9117 |
0.4072 |
-0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3220 |
2.4827 |
1.7354 |
1.0792 |
2.0794 |
2.6229 |
3.1964 |
3.1964 |
| C2 |
1.3220 |
|
1.4987 |
2.6959 |
2.1218 |
1.0832 |
2.1511 |
2.1432 |
2.1432 |
| C3 |
2.4827 |
1.4987 |
| 4.1092 |
2.7671 |
2.2174 |
1.0892 |
1.0910 |
1.0910 |
| Cl4 |
1.7354 |
2.6959 |
4.1092 |
| 2.3749 |
2.8472 |
4.3576 |
4.7198 |
4.7198 |
| H5 |
1.0792 |
2.1218 |
2.7671 |
2.3749 |
| 3.0674 |
2.4541 |
3.5236 |
3.5236 |
| H6 |
2.0794 |
1.0832 |
2.2174 |
2.8472 |
3.0674 |
| 3.1056 |
2.5793 |
2.5793 |
| H7 |
2.6229 |
2.1511 |
1.0892 |
4.3576 |
2.4541 |
3.1056 |
| 1.7664 |
1.7664 |
| H8 |
3.1964 |
2.1432 |
1.0910 |
4.7198 |
3.5236 |
2.5793 |
1.7664 |
| 1.7576 |
| H9 |
3.1964 |
2.1432 |
1.0910 |
4.7198 |
3.5236 |
2.5793 |
1.7664 |
1.7576 |
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Maximum atom distance is 4.7198Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.200 |
|
C2 |
C1 |
Cl4 |
123.142 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.333 |
|
C2 |
C1 |
H5 |
123.853 |
|
C2 |
C3 |
H7 |
111.471 |
|
C2 |
C3 |
H8 |
110.716 |
|
C2 |
C3 |
H9 |
110.716 |
|
C3 |
C2 |
H6 |
117.467 |
|
Cl4 |
C1 |
H5 |
113.005 |
|
H7 |
C3 |
H8 |
108.237 |
|
H7 |
C3 |
H9 |
108.237 |
|
H8 |
C3 |
H9 |
107.320 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.