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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-Propene, 3-chloro-)
1A C1
1910171554
InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2 INChIKey=OSDWBNJEKMUWAV-UHFFFAOYSA-N
B3PW91/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.2217 |
-0.1977 |
-0.3080 |
|
-2.2232 |
0.1687 |
-0.3142 |
| C2 |
1.1318 |
-0.1261 |
0.4489 |
|
-1.1224 |
0.2366 |
0.4271 |
| C3 |
-0.0324 |
0.7415 |
0.1322 |
|
0.0237 |
-0.6983 |
0.2832 |
| Cl4 |
-1.5421 |
-0.2398 |
-0.1120 |
|
1.5435 |
0.1839 |
-0.1790 |
| H5 |
2.3158 |
0.3668 |
-1.2323 |
|
-2.3405 |
-0.5738 |
-1.0995 |
| H6 |
3.0641 |
-0.8234 |
-0.0312 |
|
-3.0517 |
0.8531 |
-0.1629 |
| H7 |
1.0587 |
-0.7108 |
1.3635 |
|
-1.0260 |
0.9973 |
1.1990 |
| H8 |
-0.2670 |
1.4250 |
0.9493 |
|
0.2613 |
-1.2011 |
1.2216 |
| H9 |
0.1187 |
1.3120 |
-0.7834 |
|
-0.1506 |
-1.4439 |
-0.4917 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3288 |
2.4813 |
3.7691 |
1.0871 |
1.0853 |
2.0999 |
3.2261 |
2.6320 |
| C2 |
1.3288 |
|
1.4861 |
2.7345 |
2.1145 |
2.1096 |
1.0880 |
2.1478 |
2.1478 |
| C3 |
2.4813 |
1.4861 |
| 1.8171 |
2.7416 |
3.4733 |
2.1945 |
1.0908 |
1.0893 |
| Cl4 |
3.7691 |
2.7345 |
1.8171 |
| 4.0628 |
4.6437 |
3.0271 |
2.3503 |
2.3701 |
| H5 |
1.0871 |
2.1145 |
2.7416 |
4.0628 |
| 1.8491 |
3.0789 |
3.5426 |
2.4335 |
| H6 |
1.0853 |
2.1096 |
3.4733 |
4.6437 |
1.8491 |
| 2.4453 |
4.1367 |
3.7149 |
| H7 |
2.0999 |
1.0880 |
2.1945 |
3.0271 |
3.0789 |
2.4453 |
| 2.5477 |
3.0959 |
| H8 |
3.2261 |
2.1478 |
1.0908 |
2.3503 |
3.5426 |
4.1367 |
2.5477 |
| 1.7788 |
| H9 |
2.6320 |
2.1478 |
1.0893 |
2.3701 |
2.4335 |
3.7149 |
3.0959 |
1.7788 |
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Maximum atom distance is 4.6437Å
between atoms Cl4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
123.548 |
|
C2 |
C3 |
Cl4 |
111.360 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
120.329 |
|
C2 |
C1 |
H5 |
121.824 |
|
C2 |
C1 |
H6 |
121.494 |
|
C2 |
C3 |
H8 |
112.004 |
|
C2 |
C3 |
H9 |
112.094 |
|
C3 |
C2 |
H7 |
116.119 |
|
Cl4 |
C3 |
H8 |
105.093 |
|
Cl4 |
C3 |
H9 |
106.567 |
|
H5 |
C1 |
H6 |
116.682 |
|
H8 |
C3 |
H9 |
109.352 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.