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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
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4764 |
0.0000 |
|
0.0213 |
-0.4759 |
0.0000 |
| C2 |
0.9835 |
-0.4356 |
0.0000 |
|
-1.0020 |
0.3912 |
0.0000 |
| C3 |
2.4531 |
-0.0733 |
0.0000 |
|
-2.4540 |
-0.0366 |
0.0000 |
| Cl4 |
-1.7642 |
0.0062 |
0.0000 |
|
1.7627 |
0.0727 |
0.0000 |
| H5 |
0.1273 |
1.5525 |
0.0000 |
|
-0.0577 |
-1.5566 |
0.0000 |
| H6 |
0.7310 |
-1.4955 |
0.0000 |
|
-0.7972 |
1.4613 |
0.0000 |
| H7 |
2.6054 |
1.0121 |
0.0000 |
|
-2.5575 |
-1.1277 |
0.0000 |
| H8 |
2.9541 |
-0.4900 |
0.8847 |
|
-2.9730 |
0.3573 |
0.8847 |
| H9 |
2.9541 |
-0.4900 |
-0.8847 |
|
-2.9730 |
0.3573 |
-0.8847 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3413 |
2.5140 |
1.8258 |
1.0836 |
2.1031 |
2.6599 |
3.2316 |
3.2316 |
| C2 |
1.3413 |
|
1.5136 |
2.7830 |
2.1646 |
1.0896 |
2.1740 |
2.1607 |
2.1607 |
| C3 |
2.5140 |
1.5136 |
| 4.2181 |
2.8377 |
2.2335 |
1.0960 |
1.0988 |
1.0988 |
| Cl4 |
1.8258 |
2.7830 |
4.2181 |
| 2.4431 |
2.9122 |
4.4839 |
4.8261 |
4.8261 |
| H5 |
1.0836 |
2.1646 |
2.8377 |
2.4431 |
| 3.1072 |
2.5363 |
3.5979 |
3.5979 |
| H6 |
2.1031 |
1.0896 |
2.2335 |
2.9122 |
3.1072 |
| 3.1308 |
2.5954 |
2.5954 |
| H7 |
2.6599 |
2.1740 |
1.0960 |
4.4839 |
2.5363 |
3.1308 |
| 1.7778 |
1.7778 |
| H8 |
3.2316 |
2.1607 |
1.0988 |
4.8261 |
3.5979 |
2.5954 |
1.7778 |
| 1.7694 |
| H9 |
3.2316 |
2.1607 |
1.0988 |
4.8261 |
3.5979 |
2.5954 |
1.7778 |
1.7694 |
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Maximum atom distance is 4.8261Å
between atoms Cl4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.310 |
|
C2 |
C1 |
Cl4 |
122.236 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.439 |
|
C2 |
C1 |
H5 |
126.095 |
|
C2 |
C3 |
H7 |
111.835 |
|
C2 |
C3 |
H8 |
110.602 |
|
C2 |
C3 |
H9 |
110.602 |
|
C3 |
C2 |
H6 |
117.251 |
|
Cl4 |
C1 |
H5 |
111.669 |
|
H7 |
C3 |
H8 |
108.195 |
|
H7 |
C3 |
H9 |
108.195 |
|
H8 |
C3 |
H9 |
107.254 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.