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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 CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9631 |
1.0303 |
0.0000 |
|
1.4097 |
0.0000 |
-0.0431 |
| C2 |
0.6207 |
-0.0820 |
0.0000 |
|
-0.4714 |
0.0000 |
0.4120 |
| C3 |
0.6207 |
-0.9115 |
1.2929 |
|
-1.0944 |
1.2929 |
-0.1356 |
| C4 |
0.6207 |
-0.9115 |
-1.2929 |
|
-1.0944 |
-1.2929 |
-0.1356 |
| H5 |
1.4236 |
0.6613 |
0.0000 |
|
-0.4433 |
0.0000 |
1.5058 |
| H6 |
1.5418 |
-1.5124 |
1.3371 |
|
-2.1539 |
1.3371 |
0.1594 |
| H7 |
1.5418 |
-1.5124 |
-1.3371 |
|
-2.1539 |
-1.3371 |
0.1594 |
| H8 |
0.5842 |
-0.2683 |
2.1783 |
|
-0.5872 |
2.1783 |
0.2616 |
| H9 |
0.5842 |
-0.2683 |
-2.1783 |
|
-0.5872 |
-2.1783 |
0.2616 |
| H10 |
-0.2380 |
-1.5924 |
1.3200 |
|
-1.0388 |
1.3200 |
-1.2301 |
| H11 |
-0.2380 |
-1.5924 |
-1.3200 |
|
-1.0388 |
-1.3200 |
-1.2301 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9354 |
2.8197 |
2.8197 |
2.4151 |
3.8115 |
3.8115 |
2.9708 |
2.9708 |
3.0243 |
3.0243 |
| C2 |
1.9354 |
|
1.5361 |
1.5361 |
1.0941 |
2.1638 |
2.1638 |
2.1866 |
2.1866 |
2.1820 |
2.1820 |
| C3 |
2.8197 |
1.5361 |
| 2.5859 |
2.1885 |
1.1007 |
2.8507 |
1.0949 |
3.5306 |
1.0963 |
2.8335 |
| C4 |
2.8197 |
1.5361 |
2.5859 |
| 2.1885 |
2.8507 |
1.1007 |
3.5306 |
1.0949 |
2.8335 |
1.0963 |
| H5 |
2.4151 |
1.0941 |
2.1885 |
2.1885 |
| 2.5547 |
2.5547 |
2.5127 |
2.5127 |
3.0955 |
3.0955 |
| H6 |
3.8115 |
2.1638 |
1.1007 |
2.8507 |
2.5547 |
| 2.6742 |
1.7811 |
3.8501 |
1.7817 |
3.1991 |
| H7 |
3.8115 |
2.1638 |
2.8507 |
1.1007 |
2.5547 |
2.6742 |
| 3.8501 |
1.7811 |
3.1991 |
1.7817 |
| H8 |
2.9708 |
2.1866 |
1.0949 |
3.5306 |
2.5127 |
1.7811 |
3.8501 |
| 4.3567 |
1.7793 |
3.8298 |
| H9 |
2.9708 |
2.1866 |
3.5306 |
1.0949 |
2.5127 |
3.8501 |
1.7811 |
4.3567 |
| 3.8298 |
1.7793 |
| H10 |
3.0243 |
2.1820 |
1.0963 |
2.8335 |
3.0955 |
1.7817 |
3.1991 |
1.7793 |
3.8298 |
| 2.6400 |
| H11 |
3.0243 |
2.1820 |
2.8335 |
1.0963 |
3.0955 |
3.1991 |
1.7817 |
3.8298 |
1.7793 |
2.6400 |
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Maximum atom distance is 4.3567Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.078 |
|
Cl1 |
C2 |
C4 |
108.078 |
|
C3 |
C2 |
C4 |
114.639 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.965 |
|
C2 |
C3 |
H6 |
109.181 |
|
C2 |
C3 |
H8 |
111.313 |
|
C2 |
C3 |
H10 |
110.863 |
|
C2 |
C4 |
H7 |
109.181 |
|
C2 |
C4 |
H9 |
111.313 |
|
C2 |
C4 |
H11 |
110.863 |
|
C3 |
C2 |
H5 |
111.520 |
|
C4 |
C2 |
H5 |
111.520 |
|
H6 |
C3 |
H8 |
108.432 |
|
H6 |
C3 |
H10 |
108.388 |
|
H7 |
C4 |
H9 |
108.432 |
|
H7 |
C4 |
H11 |
108.388 |
|
H8 |
C3 |
H10 |
108.587 |
|
H9 |
C4 |
H11 |
108.587 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.