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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8810 |
1.0206 |
0.0000 |
|
-0.5587 |
-0.6813 |
1.0206 |
| C2 |
0.5639 |
-0.0708 |
0.0000 |
|
0.3576 |
0.4361 |
-0.0708 |
| C3 |
0.5639 |
-0.9031 |
1.2676 |
|
1.3378 |
-0.3677 |
-0.9031 |
| C4 |
0.5639 |
-0.9031 |
-1.2676 |
|
-0.6227 |
1.2399 |
-0.9031 |
| H5 |
1.4051 |
0.6041 |
0.0000 |
|
0.8909 |
1.0865 |
0.6041 |
| H6 |
1.4539 |
-1.5230 |
1.2906 |
|
1.9199 |
0.3060 |
-1.5230 |
| H7 |
1.4539 |
-1.5230 |
-1.2906 |
|
-0.0760 |
1.9426 |
-1.5230 |
| H8 |
0.5615 |
-0.2743 |
2.1470 |
|
2.0162 |
-0.9272 |
-0.2743 |
| H9 |
0.5615 |
-0.2743 |
-2.1470 |
|
-1.3041 |
1.7956 |
-0.2743 |
| H10 |
-0.3044 |
-1.5485 |
1.3042 |
|
0.8155 |
-1.0624 |
-1.5485 |
| H11 |
-0.3044 |
-1.5485 |
-1.3042 |
|
-1.2015 |
0.5916 |
-1.5485 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8108 |
2.7195 |
2.7195 |
2.3237 |
3.6861 |
3.6861 |
2.8926 |
2.8926 |
2.9383 |
2.9383 |
| C2 |
1.8108 |
|
1.5165 |
1.5165 |
1.0784 |
2.1370 |
2.1370 |
2.1566 |
2.1566 |
2.1538 |
2.1538 |
| C3 |
2.7195 |
1.5165 |
| 2.5353 |
2.1416 |
1.0849 |
2.7786 |
1.0811 |
3.4721 |
1.0825 |
2.7902 |
| C4 |
2.7195 |
1.5165 |
2.5353 |
| 2.1416 |
2.7786 |
1.0849 |
3.4721 |
1.0811 |
2.7902 |
1.0825 |
| H5 |
2.3237 |
1.0784 |
2.1416 |
2.1416 |
| 2.4885 |
2.4885 |
2.4684 |
2.4684 |
3.0425 |
3.0425 |
| H6 |
3.6861 |
2.1370 |
1.0849 |
2.7786 |
2.4885 |
| 2.5811 |
1.7576 |
3.7646 |
1.7586 |
3.1346 |
| H7 |
3.6861 |
2.1370 |
2.7786 |
1.0849 |
2.4885 |
2.5811 |
| 3.7646 |
1.7576 |
3.1346 |
1.7586 |
| H8 |
2.8926 |
2.1566 |
1.0811 |
3.4721 |
2.4684 |
1.7576 |
3.7646 |
| 4.2940 |
1.7560 |
3.7795 |
| H9 |
2.8926 |
2.1566 |
3.4721 |
1.0811 |
2.4684 |
3.7646 |
1.7576 |
4.2940 |
| 3.7795 |
1.7560 |
| H10 |
2.9383 |
2.1538 |
1.0825 |
2.7902 |
3.0425 |
1.7586 |
3.1346 |
1.7560 |
3.7795 |
| 2.6085 |
| H11 |
2.9383 |
2.1538 |
2.7902 |
1.0825 |
3.0425 |
3.1346 |
1.7586 |
3.7795 |
1.7560 |
2.6085 |
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Maximum atom distance is 4.2940Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.318 |
|
Cl1 |
C2 |
C4 |
109.318 |
|
C3 |
C2 |
C4 |
113.419 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.591 |
|
C2 |
C3 |
H6 |
109.347 |
|
C2 |
C3 |
H8 |
111.139 |
|
C2 |
C3 |
H10 |
110.822 |
|
C2 |
C4 |
H7 |
109.347 |
|
C2 |
C4 |
H9 |
111.139 |
|
C2 |
C4 |
H11 |
110.822 |
|
C3 |
C2 |
H5 |
110.090 |
|
C4 |
C2 |
H5 |
110.090 |
|
H6 |
C3 |
H8 |
108.484 |
|
H6 |
C3 |
H10 |
108.465 |
|
H7 |
C4 |
H9 |
108.484 |
|
H7 |
C4 |
H11 |
108.465 |
|
H8 |
C3 |
H10 |
108.512 |
|
H9 |
C4 |
H11 |
108.512 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.