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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8834 |
1.0058 |
0.0000 |
|
1.3379 |
0.0000 |
-0.0456 |
| C2 |
0.5664 |
-0.0558 |
0.0000 |
|
-0.4022 |
0.0000 |
0.4026 |
| C3 |
0.5664 |
-0.8946 |
1.2604 |
|
-1.0509 |
1.2604 |
-0.1291 |
| C4 |
0.5664 |
-0.8946 |
-1.2604 |
|
-1.0509 |
-1.2604 |
-0.1291 |
| H5 |
1.4132 |
0.6267 |
0.0000 |
|
-0.4112 |
0.0000 |
1.4903 |
| H6 |
1.4604 |
-1.5182 |
1.2833 |
|
-2.1000 |
1.2833 |
0.1670 |
| H7 |
1.4604 |
-1.5182 |
-1.2833 |
|
-2.1000 |
-1.2833 |
0.1670 |
| H8 |
0.5542 |
-0.2679 |
2.1484 |
|
-0.5585 |
2.1484 |
0.2588 |
| H9 |
0.5542 |
-0.2679 |
-2.1484 |
|
-0.5585 |
-2.1484 |
0.2588 |
| H10 |
-0.3093 |
-1.5411 |
1.2797 |
|
-0.9957 |
1.2797 |
-1.2162 |
| H11 |
-0.3093 |
-1.5411 |
-1.2797 |
|
-0.9957 |
-1.2797 |
-1.2162 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.7969 |
2.7022 |
2.7022 |
2.3277 |
3.6757 |
3.6757 |
2.8818 |
2.8818 |
2.9075 |
2.9075 |
| C2 |
1.7969 |
|
1.5140 |
1.5140 |
1.0877 |
2.1412 |
2.1412 |
2.1589 |
2.1589 |
2.1472 |
2.1472 |
| C3 |
2.7022 |
1.5140 |
| 2.5208 |
2.1495 |
1.0903 |
2.7674 |
1.0870 |
3.4660 |
1.0886 |
2.7635 |
| C4 |
2.7022 |
1.5140 |
2.5208 |
| 2.1495 |
2.7674 |
1.0903 |
3.4660 |
1.0870 |
2.7635 |
1.0886 |
| H5 |
2.3277 |
1.0877 |
2.1495 |
2.1495 |
| 2.5000 |
2.5000 |
2.4807 |
2.4807 |
3.0503 |
3.0503 |
| H6 |
3.6757 |
2.1412 |
1.0903 |
2.7674 |
2.5000 |
| 2.5666 |
1.7700 |
3.7631 |
1.7699 |
3.1147 |
| H7 |
3.6757 |
2.1412 |
2.7674 |
1.0903 |
2.5000 |
2.5666 |
| 3.7631 |
1.7700 |
3.1147 |
1.7699 |
| H8 |
2.8818 |
2.1589 |
1.0870 |
3.4660 |
2.4807 |
1.7700 |
3.7631 |
| 4.2969 |
1.7668 |
3.7575 |
| H9 |
2.8818 |
2.1589 |
3.4660 |
1.0870 |
2.4807 |
3.7631 |
1.7700 |
4.2969 |
| 3.7575 |
1.7668 |
| H10 |
2.9075 |
2.1472 |
1.0886 |
2.7635 |
3.0503 |
1.7699 |
3.1147 |
1.7668 |
3.7575 |
| 2.5593 |
| H11 |
2.9075 |
2.1472 |
2.7635 |
1.0886 |
3.0503 |
3.1147 |
1.7699 |
3.7575 |
1.7668 |
2.5593 |
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Maximum atom distance is 4.2969Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.105 |
|
Cl1 |
C2 |
C4 |
109.105 |
|
C3 |
C2 |
C4 |
112.713 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.953 |
|
C2 |
C3 |
H6 |
109.533 |
|
C2 |
C3 |
H8 |
111.145 |
|
C2 |
C3 |
H10 |
110.105 |
|
C2 |
C4 |
H7 |
109.533 |
|
C2 |
C4 |
H9 |
111.145 |
|
C2 |
C4 |
H11 |
110.105 |
|
C3 |
C2 |
H5 |
110.345 |
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C4 |
C2 |
H5 |
110.345 |
|
H6 |
C3 |
H8 |
108.769 |
|
H6 |
C3 |
H10 |
108.638 |
|
H7 |
C4 |
H9 |
108.769 |
|
H7 |
C4 |
H11 |
108.638 |
|
H8 |
C3 |
H10 |
108.598 |
|
H9 |
C4 |
H11 |
108.598 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.