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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
LSDA/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4481 |
0.0000 |
|
0.0551 |
-0.4447 |
0.0000 |
| C2 |
0.9173 |
-0.5070 |
0.0000 |
|
-0.9727 |
0.3903 |
0.0000 |
| C3 |
2.3691 |
-0.2346 |
0.0000 |
|
-2.3800 |
-0.0586 |
0.0000 |
| Cl4 |
-1.6971 |
0.1358 |
0.0000 |
|
1.7009 |
0.0740 |
0.0000 |
| H5 |
0.2361 |
1.5166 |
0.0000 |
|
-0.0477 |
-1.5341 |
0.0000 |
| H6 |
0.5869 |
-1.5538 |
0.0000 |
|
-0.7736 |
1.4698 |
0.0000 |
| H7 |
2.5860 |
0.8451 |
0.0000 |
|
-2.4624 |
-1.1568 |
0.0000 |
| H8 |
2.8613 |
-0.6777 |
0.8832 |
|
-2.9229 |
0.3205 |
0.8832 |
| H9 |
2.8613 |
-0.6777 |
-0.8832 |
|
-2.9229 |
0.3205 |
-0.8832 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3242 |
2.4656 |
1.7256 |
1.0943 |
2.0861 |
2.6163 |
3.1991 |
3.1991 |
| C2 |
1.3242 |
|
1.4772 |
2.6922 |
2.1351 |
1.0977 |
2.1477 |
2.1420 |
2.1420 |
| C3 |
2.4656 |
1.4772 |
| 4.0830 |
2.7598 |
2.2173 |
1.1013 |
1.1039 |
1.1039 |
| Cl4 |
1.7256 |
2.6922 |
4.0830 |
| 2.3756 |
2.8410 |
4.3414 |
4.7138 |
4.7138 |
| H5 |
1.0943 |
2.1351 |
2.7598 |
2.3756 |
| 3.0903 |
2.4440 |
3.5336 |
3.5336 |
| H6 |
2.0861 |
1.0977 |
2.2173 |
2.8410 |
3.0903 |
| 3.1227 |
2.5924 |
2.5924 |
| H7 |
2.6163 |
2.1477 |
1.1013 |
4.3414 |
2.4440 |
3.1227 |
| 1.7817 |
1.7817 |
| H8 |
3.1991 |
2.1420 |
1.1039 |
4.7138 |
3.5336 |
2.5924 |
1.7817 |
| 1.7664 |
| H9 |
3.1991 |
2.1420 |
1.1039 |
4.7138 |
3.5336 |
2.5924 |
1.7817 |
1.7664 |
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Maximum atom distance is 4.7138Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.222 |
|
C2 |
C1 |
Cl4 |
123.418 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
118.640 |
|
C2 |
C1 |
H5 |
123.696 |
|
C2 |
C3 |
H7 |
111.980 |
|
C2 |
C3 |
H8 |
111.359 |
|
C2 |
C3 |
H9 |
111.359 |
|
C3 |
C2 |
H6 |
118.139 |
|
Cl4 |
C1 |
H5 |
112.886 |
|
H7 |
C3 |
H8 |
107.800 |
|
H7 |
C3 |
H9 |
107.800 |
|
H8 |
C3 |
H9 |
106.278 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.