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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
MP2/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9000 |
1.0111 |
0.0000 |
|
1.3529 |
0.0000 |
-0.0454 |
| C2 |
0.5772 |
-0.0592 |
0.0000 |
|
-0.4145 |
0.0000 |
0.4059 |
| C3 |
0.5772 |
-0.8990 |
1.2709 |
|
-1.0602 |
1.2709 |
-0.1311 |
| C4 |
0.5772 |
-0.8990 |
-1.2709 |
|
-1.0602 |
-1.2709 |
-0.1311 |
| H5 |
1.4239 |
0.6428 |
0.0000 |
|
-0.4163 |
0.0000 |
1.5058 |
| H6 |
1.4868 |
-1.5211 |
1.2971 |
|
-2.1202 |
1.2971 |
0.1705 |
| H7 |
1.4868 |
-1.5211 |
-1.2971 |
|
-2.1202 |
-1.2971 |
0.1705 |
| H8 |
0.5598 |
-0.2633 |
2.1671 |
|
-0.5604 |
2.1671 |
0.2620 |
| H9 |
0.5598 |
-0.2633 |
-2.1671 |
|
-0.5604 |
-2.1671 |
0.2620 |
| H10 |
-0.3028 |
-1.5597 |
1.2905 |
|
-1.0056 |
1.2905 |
-1.2301 |
| H11 |
-0.3028 |
-1.5597 |
-1.2905 |
|
-1.0056 |
-1.2905 |
-1.2301 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8241 |
2.7287 |
2.7287 |
2.3529 |
3.7137 |
3.7137 |
2.9072 |
2.9072 |
2.9379 |
2.9379 |
| C2 |
1.8241 |
|
1.5233 |
1.5233 |
1.0999 |
2.1558 |
2.1558 |
2.1768 |
2.1768 |
2.1660 |
2.1660 |
| C3 |
2.7287 |
1.5233 |
| 2.5418 |
2.1701 |
1.1024 |
2.7945 |
1.0989 |
3.4964 |
1.1006 |
2.7878 |
| C4 |
2.7287 |
1.5233 |
2.5418 |
| 2.1701 |
2.7945 |
1.1024 |
3.4964 |
1.0989 |
2.7878 |
1.1006 |
| H5 |
2.3529 |
1.0999 |
2.1701 |
2.1701 |
| 2.5237 |
2.5237 |
2.5028 |
2.5028 |
3.0819 |
3.0819 |
| H6 |
3.7137 |
2.1558 |
1.1024 |
2.7945 |
2.5237 |
| 2.5942 |
1.7884 |
3.8003 |
1.7900 |
3.1464 |
| H7 |
3.7137 |
2.1558 |
2.7945 |
1.1024 |
2.5237 |
2.5942 |
| 3.8003 |
1.7884 |
3.1464 |
1.7900 |
| H8 |
2.9072 |
2.1768 |
1.0989 |
3.4964 |
2.5028 |
1.7884 |
3.8003 |
| 4.3343 |
1.7869 |
3.7921 |
| H9 |
2.9072 |
2.1768 |
3.4964 |
1.0989 |
2.5028 |
3.8003 |
1.7884 |
4.3343 |
| 3.7921 |
1.7869 |
| H10 |
2.9379 |
2.1660 |
1.1006 |
2.7878 |
3.0819 |
1.7900 |
3.1464 |
1.7869 |
3.7921 |
| 2.5811 |
| H11 |
2.9379 |
2.1660 |
2.7878 |
1.1006 |
3.0819 |
3.1464 |
1.7900 |
3.7921 |
1.7869 |
2.5811 |
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Maximum atom distance is 4.3343Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.872 |
|
Cl1 |
C2 |
C4 |
108.872 |
|
C3 |
C2 |
C4 |
113.086 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.021 |
|
C2 |
C3 |
H6 |
109.327 |
|
C2 |
C3 |
H8 |
111.193 |
|
C2 |
C3 |
H10 |
110.235 |
|
C2 |
C4 |
H7 |
109.327 |
|
C2 |
C4 |
H9 |
111.193 |
|
C2 |
C4 |
H11 |
110.235 |
|
C3 |
C2 |
H5 |
110.602 |
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C4 |
C2 |
H5 |
110.602 |
|
H6 |
C3 |
H8 |
108.669 |
|
H6 |
C3 |
H10 |
108.694 |
|
H7 |
C4 |
H9 |
108.669 |
|
H7 |
C4 |
H11 |
108.694 |
|
H8 |
C3 |
H10 |
108.671 |
|
H9 |
C4 |
H11 |
108.671 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.