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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
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8775 |
1.0237 |
0.0000 |
|
1.3476 |
0.0000 |
-0.0455 |
| C2 |
0.5611 |
-0.0669 |
0.0000 |
|
-0.4029 |
0.0000 |
0.3963 |
| C3 |
0.5611 |
-0.9064 |
1.2680 |
|
-1.0583 |
1.2680 |
-0.1282 |
| C4 |
0.5611 |
-0.9064 |
-1.2680 |
|
-1.0583 |
-1.2680 |
-0.1282 |
| H5 |
1.4216 |
0.6014 |
0.0000 |
|
-0.4187 |
0.0000 |
1.4857 |
| H6 |
1.4543 |
-1.5342 |
1.2860 |
|
-2.1065 |
1.2860 |
0.1768 |
| H7 |
1.4543 |
-1.5342 |
-1.2860 |
|
-2.1065 |
-1.2860 |
0.1768 |
| H8 |
0.5610 |
-0.2769 |
2.1564 |
|
-0.5668 |
2.1564 |
0.2650 |
| H9 |
0.5610 |
-0.2769 |
-2.1564 |
|
-0.5668 |
-2.1564 |
0.2650 |
| H10 |
-0.3173 |
-1.5518 |
1.2998 |
|
-1.0133 |
1.2998 |
-1.2173 |
| H11 |
-0.3173 |
-1.5518 |
-1.2998 |
|
-1.0133 |
-1.2998 |
-1.2173 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8053 |
2.7208 |
2.7208 |
2.3376 |
3.6924 |
3.6924 |
2.9002 |
2.9002 |
2.9387 |
2.9387 |
| C2 |
1.8053 |
|
1.5207 |
1.5207 |
1.0895 |
2.1458 |
2.1458 |
2.1666 |
2.1666 |
2.1601 |
2.1601 |
| C3 |
2.7208 |
1.5207 |
| 2.5359 |
2.1497 |
1.0919 |
2.7775 |
1.0888 |
3.4817 |
1.0905 |
2.7895 |
| C4 |
2.7208 |
1.5207 |
2.5359 |
| 2.1497 |
2.7775 |
1.0919 |
3.4817 |
1.0888 |
2.7895 |
1.0905 |
| H5 |
2.3376 |
1.0895 |
2.1497 |
2.1497 |
| 2.4931 |
2.4931 |
2.4824 |
2.4824 |
3.0576 |
3.0576 |
| H6 |
3.6924 |
2.1458 |
1.0919 |
2.7775 |
2.4931 |
| 2.5719 |
1.7710 |
3.7721 |
1.7717 |
3.1345 |
| H7 |
3.6924 |
2.1458 |
2.7775 |
1.0919 |
2.4931 |
2.5719 |
| 3.7721 |
1.7710 |
3.1345 |
1.7717 |
| H8 |
2.9002 |
2.1666 |
1.0888 |
3.4817 |
2.4824 |
1.7710 |
3.7721 |
| 4.3128 |
1.7693 |
3.7871 |
| H9 |
2.9002 |
2.1666 |
3.4817 |
1.0888 |
2.4824 |
3.7721 |
1.7710 |
4.3128 |
| 3.7871 |
1.7693 |
| H10 |
2.9387 |
2.1601 |
1.0905 |
2.7895 |
3.0576 |
1.7717 |
3.1345 |
1.7693 |
3.7871 |
| 2.5996 |
| H11 |
2.9387 |
2.1601 |
2.7895 |
1.0905 |
3.0576 |
3.1345 |
1.7717 |
3.7871 |
1.7693 |
2.5996 |
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Maximum atom distance is 4.3128Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.480 |
|
Cl1 |
C2 |
C4 |
109.480 |
|
C3 |
C2 |
C4 |
112.987 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.891 |
|
C2 |
C3 |
H6 |
109.340 |
|
C2 |
C3 |
H8 |
111.177 |
|
C2 |
C3 |
H10 |
110.552 |
|
C2 |
C4 |
H7 |
109.340 |
|
C2 |
C4 |
H9 |
111.177 |
|
C2 |
C4 |
H11 |
110.552 |
|
C3 |
C2 |
H5 |
109.793 |
|
C4 |
C2 |
H5 |
109.793 |
|
H6 |
C3 |
H8 |
108.604 |
|
H6 |
C3 |
H10 |
108.549 |
|
H7 |
C4 |
H9 |
108.604 |
|
H7 |
C4 |
H11 |
108.549 |
|
H8 |
C3 |
H10 |
108.558 |
|
H9 |
C4 |
H11 |
108.558 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.