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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
CCSD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8900 |
1.0114 |
0.0000 |
|
-0.5665 |
-0.6865 |
1.0114 |
| C2 |
0.5702 |
-0.0593 |
0.0000 |
|
0.3629 |
0.4398 |
-0.0593 |
| C3 |
0.5702 |
-0.8989 |
1.2682 |
|
1.3410 |
-0.3674 |
-0.8989 |
| C4 |
0.5702 |
-0.8989 |
-1.2682 |
|
-0.6152 |
1.2469 |
-0.8989 |
| H5 |
1.4155 |
0.6295 |
0.0000 |
|
0.9009 |
1.0917 |
0.6295 |
| H6 |
1.4710 |
-1.5195 |
1.2922 |
|
1.9330 |
0.3121 |
-1.5195 |
| H7 |
1.4710 |
-1.5195 |
-1.2922 |
|
-0.0604 |
1.9571 |
-1.5195 |
| H8 |
0.5584 |
-0.2672 |
2.1573 |
|
2.0193 |
-0.9425 |
-0.2672 |
| H9 |
0.5584 |
-0.2672 |
-2.1573 |
|
-1.3085 |
1.8038 |
-0.2672 |
| H10 |
-0.3034 |
-1.5538 |
1.2944 |
|
0.8052 |
-1.0579 |
-1.5538 |
| H11 |
-0.3034 |
-1.5538 |
-1.2944 |
|
-1.1915 |
0.5899 |
-1.5538 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8107 |
2.7184 |
2.7184 |
2.3369 |
3.6946 |
3.6946 |
2.8960 |
2.8960 |
2.9326 |
2.9326 |
| C2 |
1.8107 |
|
1.5209 |
1.5209 |
1.0904 |
2.1479 |
2.1479 |
2.1674 |
2.1674 |
2.1615 |
2.1615 |
| C3 |
2.7184 |
1.5209 |
| 2.5363 |
2.1584 |
1.0942 |
2.7843 |
1.0908 |
3.4833 |
1.0921 |
2.7854 |
| C4 |
2.7184 |
1.5209 |
2.5363 |
| 2.1584 |
2.7843 |
1.0942 |
3.4833 |
1.0908 |
2.7854 |
1.0921 |
| H5 |
2.3369 |
1.0904 |
2.1584 |
2.1584 |
| 2.5082 |
2.5082 |
2.4885 |
2.4885 |
3.0655 |
3.0655 |
| H6 |
3.6946 |
2.1479 |
1.0942 |
2.7843 |
2.5082 |
| 2.5845 |
1.7747 |
3.7816 |
1.7748 |
3.1369 |
| H7 |
3.6946 |
2.1479 |
2.7843 |
1.0942 |
2.5082 |
2.5845 |
| 3.7816 |
1.7747 |
3.1369 |
1.7748 |
| H8 |
2.8960 |
2.1674 |
1.0908 |
3.4833 |
2.4885 |
1.7747 |
3.7816 |
| 4.3147 |
1.7728 |
3.7832 |
| H9 |
2.8960 |
2.1674 |
3.4833 |
1.0908 |
2.4885 |
3.7816 |
1.7747 |
4.3147 |
| 3.7832 |
1.7728 |
| H10 |
2.9326 |
2.1615 |
1.0921 |
2.7854 |
3.0655 |
1.7748 |
3.1369 |
1.7728 |
3.7832 |
| 2.5888 |
| H11 |
2.9326 |
2.1615 |
2.7854 |
1.0921 |
3.0655 |
3.1369 |
1.7748 |
3.7832 |
1.7728 |
2.5888 |
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Maximum atom distance is 4.3147Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.052 |
|
Cl1 |
C2 |
C4 |
109.052 |
|
C3 |
C2 |
C4 |
112.985 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.852 |
|
C2 |
C3 |
H6 |
109.356 |
|
C2 |
C3 |
H8 |
111.100 |
|
C2 |
C3 |
H10 |
110.553 |
|
C2 |
C4 |
H7 |
109.356 |
|
C2 |
C4 |
H9 |
111.100 |
|
C2 |
C4 |
H11 |
110.553 |
|
C3 |
C2 |
H5 |
110.409 |
|
C4 |
C2 |
H5 |
110.409 |
|
H6 |
C3 |
H8 |
108.628 |
|
H6 |
C3 |
H10 |
108.537 |
|
H7 |
C4 |
H9 |
108.628 |
|
H7 |
C4 |
H11 |
108.537 |
|
H8 |
C3 |
H10 |
108.607 |
|
H9 |
C4 |
H11 |
108.607 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.