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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
B1B95/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9143 |
0.0000 |
|
-0.1032 |
-0.9085 |
0.0000 |
| C2 |
-1.2332 |
0.4312 |
0.0000 |
|
1.1767 |
-0.5675 |
0.0000 |
| C3 |
-1.6504 |
-0.9967 |
0.0000 |
|
1.7523 |
0.8041 |
0.0000 |
| Cl4 |
1.4362 |
-0.0670 |
0.0000 |
|
-1.4195 |
0.2286 |
0.0000 |
| H5 |
0.2284 |
1.9693 |
0.0000 |
|
-0.4492 |
-1.9310 |
0.0000 |
| H6 |
-2.0206 |
1.1795 |
0.0000 |
|
1.8747 |
-1.4000 |
0.0000 |
| H7 |
-0.7949 |
-1.6694 |
0.0000 |
|
0.9782 |
1.5690 |
0.0000 |
| H8 |
-2.2636 |
-1.2168 |
0.8777 |
|
2.3864 |
0.9537 |
0.8777 |
| H9 |
-2.2636 |
-1.2168 |
-0.8777 |
|
2.3864 |
0.9537 |
-0.8777 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3245 |
2.5250 |
1.7395 |
1.0795 |
2.0380 |
2.7032 |
3.2305 |
3.2305 |
| C2 |
1.3245 |
|
1.4876 |
2.7155 |
2.1219 |
1.0864 |
2.1457 |
2.1326 |
2.1326 |
| C3 |
2.5250 |
1.4876 |
| 3.2236 |
3.5110 |
2.2075 |
1.0883 |
1.0931 |
1.0931 |
| Cl4 |
1.7395 |
2.7155 |
3.2236 |
| 2.3676 |
3.6747 |
2.7469 |
3.9726 |
3.9726 |
| H5 |
1.0795 |
2.1219 |
3.5110 |
2.3676 |
| 2.3837 |
3.7799 |
4.1391 |
4.1391 |
| H6 |
2.0380 |
1.0864 |
2.2075 |
3.6747 |
2.3837 |
| 3.1014 |
2.5636 |
2.5636 |
| H7 |
2.7032 |
2.1457 |
1.0883 |
2.7469 |
3.7799 |
3.1014 |
| 1.7698 |
1.7698 |
| H8 |
3.2305 |
2.1326 |
1.0931 |
3.9726 |
4.1391 |
2.5636 |
1.7698 |
| 1.7554 |
| H9 |
3.2305 |
2.1326 |
1.0931 |
3.9726 |
4.1391 |
2.5636 |
1.7698 |
1.7554 |
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Maximum atom distance is 4.1391Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.685 |
|
C2 |
C1 |
Cl4 |
124.262 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
115.062 |
|
C2 |
C1 |
H5 |
123.612 |
|
C2 |
C3 |
H7 |
111.888 |
|
C2 |
C3 |
H8 |
110.528 |
|
C2 |
C3 |
H9 |
110.528 |
|
C3 |
C2 |
H6 |
117.252 |
|
Cl4 |
C1 |
H5 |
112.125 |
|
H7 |
C3 |
H8 |
108.449 |
|
H7 |
C3 |
H9 |
108.449 |
|
H8 |
C3 |
H9 |
106.832 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.