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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(Z))
1A' CS
1910171554
InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2- INChIKey=OWXJKYNZGFSVRC-IHWYPQMZSA-N
mPW1PW91/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9128 |
0.0000 |
|
-0.1023 |
-0.9070 |
0.0000 |
| C2 |
-1.2340 |
0.4296 |
0.0000 |
|
1.1781 |
-0.5653 |
0.0000 |
| C3 |
-1.6552 |
-0.9983 |
0.0000 |
|
1.7566 |
0.8064 |
0.0000 |
| Cl4 |
1.4394 |
-0.0650 |
0.0000 |
|
-1.4231 |
0.2260 |
0.0000 |
| H5 |
0.2265 |
1.9689 |
0.0000 |
|
-0.4458 |
-1.9311 |
0.0000 |
| H6 |
-2.0212 |
1.1793 |
0.0000 |
|
1.8762 |
-1.3984 |
0.0000 |
| H7 |
-0.8014 |
-1.6742 |
0.0000 |
|
0.9840 |
1.5738 |
0.0000 |
| H8 |
-2.2694 |
-1.2166 |
0.8784 |
|
2.3915 |
0.9546 |
0.8784 |
| H9 |
-2.2694 |
-1.2166 |
-0.8784 |
|
2.3915 |
0.9546 |
-0.8784 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3253 |
2.5282 |
1.7401 |
1.0801 |
2.0387 |
2.7082 |
3.2336 |
3.2336 |
| C2 |
1.3253 |
|
1.4887 |
2.7188 |
2.1219 |
1.0870 |
2.1478 |
2.1339 |
2.1339 |
| C3 |
2.5282 |
1.4887 |
| 3.2322 |
3.5135 |
2.2081 |
1.0889 |
1.0938 |
1.0938 |
| Cl4 |
1.7401 |
2.7188 |
3.2322 |
| 2.3681 |
3.6775 |
2.7587 |
3.9816 |
3.9816 |
| H5 |
1.0801 |
2.1219 |
3.5135 |
2.3681 |
| 2.3823 |
3.7853 |
4.1411 |
4.1411 |
| H6 |
2.0387 |
1.0870 |
2.2081 |
3.6775 |
2.3823 |
| 3.1033 |
2.5639 |
2.5639 |
| H7 |
2.7082 |
2.1478 |
1.0889 |
2.7587 |
3.7853 |
3.1033 |
| 1.7709 |
1.7709 |
| H8 |
3.2336 |
2.1339 |
1.0938 |
3.9816 |
4.1411 |
2.5639 |
1.7709 |
| 1.7568 |
| H9 |
3.2336 |
2.1339 |
1.0938 |
3.9816 |
4.1411 |
2.5639 |
1.7709 |
1.7568 |
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Maximum atom distance is 4.1411Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.812 |
|
C2 |
C1 |
Cl4 |
124.432 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.015 |
|
C2 |
C1 |
H5 |
123.486 |
|
C2 |
C3 |
H7 |
111.935 |
|
C2 |
C3 |
H8 |
110.506 |
|
C2 |
C3 |
H9 |
110.506 |
|
C3 |
C2 |
H6 |
117.173 |
|
Cl4 |
C1 |
H5 |
112.082 |
|
H7 |
C3 |
H8 |
108.443 |
|
H7 |
C3 |
H9 |
108.443 |
|
H8 |
C3 |
H9 |
106.839 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.