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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 CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
wB97X-D/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8842 |
1.0220 |
0.0000 |
|
1.3507 |
0.0000 |
-0.0454 |
| C2 |
0.5658 |
-0.0682 |
0.0000 |
|
-0.4087 |
0.0000 |
0.3972 |
| C3 |
0.5658 |
-0.9048 |
1.2685 |
|
-1.0594 |
1.2685 |
-0.1285 |
| C4 |
0.5658 |
-0.9048 |
-1.2685 |
|
-1.0594 |
-1.2685 |
-0.1285 |
| H5 |
1.4163 |
0.6163 |
0.0000 |
|
-0.4108 |
0.0000 |
1.4890 |
| H6 |
1.4659 |
-1.5284 |
1.2905 |
|
-2.1101 |
1.2905 |
0.1797 |
| H7 |
1.4659 |
-1.5284 |
-1.2905 |
|
-2.1101 |
-1.2905 |
0.1797 |
| H8 |
0.5586 |
-0.2736 |
2.1593 |
|
-0.5639 |
2.1593 |
0.2625 |
| H9 |
0.5586 |
-0.2736 |
-2.1593 |
|
-0.5639 |
-2.1593 |
0.2625 |
| H10 |
-0.3093 |
-1.5599 |
1.2980 |
|
-1.0190 |
1.2980 |
-1.2210 |
| H11 |
-0.3093 |
-1.5599 |
-1.2980 |
|
-1.0190 |
-1.2980 |
-1.2210 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8142 |
2.7248 |
2.7248 |
2.3360 |
3.7004 |
3.7004 |
2.9023 |
2.9023 |
2.9465 |
2.9465 |
| C2 |
1.8142 |
|
1.5196 |
1.5196 |
1.0917 |
2.1465 |
2.1465 |
2.1691 |
2.1691 |
2.1624 |
2.1624 |
| C3 |
2.7248 |
1.5196 |
| 2.5371 |
2.1555 |
1.0952 |
2.7835 |
1.0918 |
3.4855 |
1.0936 |
2.7896 |
| C4 |
2.7248 |
1.5196 |
2.5371 |
| 2.1555 |
2.7835 |
1.0952 |
3.4855 |
1.0918 |
2.7896 |
1.0936 |
| H5 |
2.3360 |
1.0917 |
2.1555 |
2.1555 |
| 2.5035 |
2.5035 |
2.4881 |
2.4881 |
3.0657 |
3.0657 |
| H6 |
3.7004 |
2.1465 |
1.0952 |
2.7835 |
2.5035 |
| 2.5809 |
1.7756 |
3.7814 |
1.7755 |
3.1389 |
| H7 |
3.7004 |
2.1465 |
2.7835 |
1.0952 |
2.5035 |
2.5809 |
| 3.7814 |
1.7756 |
3.1389 |
1.7755 |
| H8 |
2.9023 |
2.1691 |
1.0918 |
3.4855 |
2.4881 |
1.7756 |
3.7814 |
| 4.3187 |
1.7747 |
3.7896 |
| H9 |
2.9023 |
2.1691 |
3.4855 |
1.0918 |
2.4881 |
3.7814 |
1.7756 |
4.3187 |
| 3.7896 |
1.7747 |
| H10 |
2.9465 |
2.1624 |
1.0936 |
2.7896 |
3.0657 |
1.7755 |
3.1389 |
1.7747 |
3.7896 |
| 2.5960 |
| H11 |
2.9465 |
2.1624 |
2.7896 |
1.0936 |
3.0657 |
3.1389 |
1.7755 |
3.7896 |
1.7747 |
2.5960 |
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Maximum atom distance is 4.3187Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.321 |
|
Cl1 |
C2 |
C4 |
109.321 |
|
C3 |
C2 |
C4 |
113.191 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.734 |
|
C2 |
C3 |
H6 |
109.279 |
|
C2 |
C3 |
H8 |
111.276 |
|
C2 |
C3 |
H10 |
110.629 |
|
C2 |
C4 |
H7 |
109.279 |
|
C2 |
C4 |
H9 |
111.276 |
|
C2 |
C4 |
H11 |
110.629 |
|
C3 |
C2 |
H5 |
110.193 |
|
C4 |
C2 |
H5 |
110.193 |
|
H6 |
C3 |
H8 |
108.558 |
|
H6 |
C3 |
H10 |
108.422 |
|
H7 |
C4 |
H9 |
108.558 |
|
H7 |
C4 |
H11 |
108.422 |
|
H8 |
C3 |
H10 |
108.606 |
|
H9 |
C4 |
H11 |
108.606 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.