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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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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
B3LYP/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9191 |
0.0000 |
|
-0.1266 |
-0.9103 |
0.0000 |
| C2 |
-1.2425 |
0.4342 |
0.0000 |
|
1.1708 |
-0.6013 |
0.0000 |
| C3 |
-1.6736 |
-1.0008 |
0.0000 |
|
1.7955 |
0.7607 |
0.0000 |
| Cl4 |
1.4530 |
-0.0684 |
0.0000 |
|
-1.4297 |
0.2679 |
0.0000 |
| H5 |
0.2278 |
1.9779 |
0.0000 |
|
-0.4981 |
-1.9277 |
0.0000 |
| H6 |
-2.0304 |
1.1872 |
0.0000 |
|
1.8475 |
-1.4556 |
0.0000 |
| H7 |
-0.8211 |
-1.6827 |
0.0000 |
|
1.0451 |
1.5536 |
0.0000 |
| H8 |
-2.2904 |
-1.2171 |
0.8809 |
|
2.4363 |
0.8899 |
0.8809 |
| H9 |
-2.2904 |
-1.2171 |
-0.8809 |
|
2.4363 |
0.8899 |
-0.8809 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.3338 |
2.5470 |
1.7568 |
1.0831 |
2.0480 |
2.7283 |
3.2535 |
3.2535 |
| C2 |
1.3338 |
|
1.4984 |
2.7420 |
2.1318 |
1.0898 |
2.1585 |
2.1450 |
2.1450 |
| C3 |
2.5470 |
1.4984 |
| 3.2627 |
3.5339 |
2.2169 |
1.0917 |
1.0969 |
1.0969 |
| Cl4 |
1.7568 |
2.7420 |
3.2627 |
| 2.3851 |
3.7028 |
2.7888 |
4.0136 |
4.0136 |
| H5 |
1.0831 |
2.1318 |
3.5339 |
2.3851 |
| 2.3926 |
3.8079 |
4.1624 |
4.1624 |
| H6 |
2.0480 |
1.0898 |
2.2169 |
3.7028 |
2.3926 |
| 3.1143 |
2.5737 |
2.5737 |
| H7 |
2.7283 |
2.1585 |
1.0917 |
2.7888 |
3.8079 |
3.1143 |
| 1.7754 |
1.7754 |
| H8 |
3.2535 |
2.1450 |
1.0969 |
4.0136 |
4.1624 |
2.5737 |
1.7754 |
| 1.7618 |
| H9 |
3.2535 |
2.1450 |
1.0969 |
4.0136 |
4.1624 |
2.5737 |
1.7754 |
1.7618 |
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Maximum atom distance is 4.1624Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
128.038 |
|
C2 |
C1 |
Cl4 |
124.482 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
114.981 |
|
C2 |
C1 |
H5 |
123.457 |
|
C2 |
C3 |
H7 |
111.933 |
|
C2 |
C3 |
H8 |
110.523 |
|
C2 |
C3 |
H9 |
110.523 |
|
C3 |
C2 |
H6 |
116.981 |
|
Cl4 |
C1 |
H5 |
112.060 |
|
H7 |
C3 |
H8 |
108.422 |
|
H7 |
C3 |
H9 |
108.422 |
|
H8 |
C3 |
H9 |
106.850 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.