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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
MP2=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8997 |
1.0085 |
0.0000 |
|
1.3508 |
0.0000 |
-0.0454 |
| C2 |
0.5771 |
-0.0586 |
0.0000 |
|
-0.4146 |
0.0000 |
0.4058 |
| C3 |
0.5771 |
-0.8970 |
1.2699 |
|
-1.0585 |
1.2699 |
-0.1311 |
| C4 |
0.5771 |
-0.8970 |
-1.2699 |
|
-1.0585 |
-1.2699 |
-0.1311 |
| H5 |
1.4222 |
0.6443 |
0.0000 |
|
-0.4158 |
0.0000 |
1.5050 |
| H6 |
1.4856 |
-1.5201 |
1.2974 |
|
-2.1189 |
1.2974 |
0.1678 |
| H7 |
1.4856 |
-1.5201 |
-1.2974 |
|
-2.1189 |
-1.2974 |
0.1678 |
| H8 |
0.5604 |
-0.2605 |
2.1650 |
|
-0.5589 |
2.1650 |
0.2636 |
| H9 |
0.5604 |
-0.2605 |
-2.1650 |
|
-0.5589 |
-2.1650 |
0.2636 |
| H10 |
-0.3035 |
-1.5559 |
1.2903 |
|
-1.0008 |
1.2903 |
-1.2294 |
| H11 |
-0.3035 |
-1.5559 |
-1.2903 |
|
-1.0008 |
-1.2903 |
-1.2294 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8220 |
2.7248 |
2.7248 |
2.3504 |
3.7104 |
3.7104 |
2.9034 |
2.9034 |
2.9320 |
2.9320 |
| C2 |
1.8220 |
|
1.5217 |
1.5217 |
1.0992 |
2.1551 |
2.1551 |
2.1745 |
2.1745 |
2.1639 |
2.1639 |
| C3 |
2.7248 |
1.5217 |
| 2.5398 |
2.1685 |
1.1020 |
2.7937 |
1.0984 |
3.4934 |
1.1000 |
2.7865 |
| C4 |
2.7248 |
1.5217 |
2.5398 |
| 2.1685 |
2.7937 |
1.1020 |
3.4934 |
1.0984 |
2.7865 |
1.1000 |
| H5 |
2.3504 |
1.0992 |
2.1685 |
2.1685 |
| 2.5243 |
2.5243 |
2.4998 |
2.4998 |
3.0796 |
3.0796 |
| H6 |
3.7104 |
2.1551 |
1.1020 |
2.7937 |
2.5243 |
| 2.5947 |
1.7876 |
3.7988 |
1.7894 |
3.1461 |
| H7 |
3.7104 |
2.1551 |
2.7937 |
1.1020 |
2.5243 |
2.5947 |
| 3.7988 |
1.7876 |
3.1461 |
1.7894 |
| H8 |
2.9034 |
2.1745 |
1.0984 |
3.4934 |
2.4998 |
1.7876 |
3.7988 |
| 4.3300 |
1.7859 |
3.7899 |
| H9 |
2.9034 |
2.1745 |
3.4934 |
1.0984 |
2.4998 |
3.7988 |
1.7876 |
4.3300 |
| 3.7899 |
1.7859 |
| H10 |
2.9320 |
2.1639 |
1.1000 |
2.7865 |
3.0796 |
1.7894 |
3.1461 |
1.7859 |
3.7899 |
| 2.5807 |
| H11 |
2.9320 |
2.1639 |
2.7865 |
1.1000 |
3.0796 |
3.1461 |
1.7894 |
3.7899 |
1.7859 |
2.5807 |
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Maximum atom distance is 4.3300Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.824 |
|
Cl1 |
C2 |
C4 |
108.824 |
|
C3 |
C2 |
C4 |
113.134 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.031 |
|
C2 |
C3 |
H6 |
109.410 |
|
C2 |
C3 |
H8 |
111.148 |
|
C2 |
C3 |
H10 |
110.214 |
|
C2 |
C4 |
H7 |
109.410 |
|
C2 |
C4 |
H9 |
111.148 |
|
C2 |
C4 |
H11 |
110.214 |
|
C3 |
C2 |
H5 |
110.629 |
|
C4 |
C2 |
H5 |
110.629 |
|
H6 |
C3 |
H8 |
108.659 |
|
H6 |
C3 |
H10 |
108.710 |
|
H7 |
C4 |
H9 |
108.659 |
|
H7 |
C4 |
H11 |
108.710 |
|
H8 |
C3 |
H10 |
108.647 |
|
H9 |
C4 |
H11 |
108.647 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.