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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
TPSSh/aug-cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8957 |
1.0168 |
0.0000 |
|
-0.5697 |
-0.6912 |
1.0168 |
| C2 |
0.5740 |
-0.0703 |
0.0000 |
|
0.3651 |
0.4430 |
-0.0703 |
| C3 |
0.5740 |
-0.9006 |
1.2710 |
|
1.3459 |
-0.3654 |
-0.9006 |
| C4 |
0.5740 |
-0.9006 |
-1.2710 |
|
-0.6157 |
1.2513 |
-0.9006 |
| H5 |
1.4096 |
0.6276 |
0.0000 |
|
0.8965 |
1.0878 |
0.6276 |
| H6 |
1.4777 |
-1.5157 |
1.2998 |
|
1.9429 |
0.3137 |
-1.5157 |
| H7 |
1.4777 |
-1.5157 |
-1.2998 |
|
-0.0632 |
1.9670 |
-1.5157 |
| H8 |
0.5588 |
-0.2660 |
2.1562 |
|
2.0193 |
-0.9401 |
-0.2660 |
| H9 |
0.5588 |
-0.2660 |
-2.1562 |
|
-1.3085 |
1.8026 |
-0.2660 |
| H10 |
-0.2940 |
-1.5604 |
1.3002 |
|
0.8163 |
-1.0538 |
-1.5604 |
| H11 |
-0.2940 |
-1.5604 |
-1.3002 |
|
-1.1903 |
0.6000 |
-1.5604 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8281 |
2.7298 |
2.7298 |
2.3380 |
3.7062 |
3.7062 |
2.9000 |
2.9000 |
2.9486 |
2.9486 |
| C2 |
1.8281 |
|
1.5181 |
1.5181 |
1.0887 |
2.1436 |
2.1436 |
2.1651 |
2.1651 |
2.1597 |
2.1597 |
| C3 |
2.7298 |
1.5181 |
| 2.5419 |
2.1561 |
1.0935 |
2.7935 |
1.0893 |
3.4854 |
1.0907 |
2.7927 |
| C4 |
2.7298 |
1.5181 |
2.5419 |
| 2.1561 |
2.7935 |
1.0935 |
3.4854 |
1.0893 |
2.7927 |
1.0907 |
| H5 |
2.3380 |
1.0887 |
2.1561 |
2.1561 |
| 2.5075 |
2.5075 |
2.4842 |
2.4842 |
3.0627 |
3.0627 |
| H6 |
3.7062 |
2.1436 |
1.0935 |
2.7935 |
2.5075 |
| 2.5996 |
1.7719 |
3.7881 |
1.7723 |
3.1465 |
| H7 |
3.7062 |
2.1436 |
2.7935 |
1.0935 |
2.5075 |
2.5996 |
| 3.7881 |
1.7719 |
3.1465 |
1.7723 |
| H8 |
2.9000 |
2.1651 |
1.0893 |
3.4854 |
2.4842 |
1.7719 |
3.7881 |
| 4.3124 |
1.7708 |
3.7880 |
| H9 |
2.9000 |
2.1651 |
3.4854 |
1.0893 |
2.4842 |
3.7881 |
1.7719 |
4.3124 |
| 3.7880 |
1.7708 |
| H10 |
2.9486 |
2.1597 |
1.0907 |
2.7927 |
3.0627 |
1.7723 |
3.1465 |
1.7708 |
3.7880 |
| 2.6003 |
| H11 |
2.9486 |
2.1597 |
2.7927 |
1.0907 |
3.0627 |
3.1465 |
1.7723 |
3.7880 |
1.7708 |
2.6003 |
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Maximum atom distance is 4.3124Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.979 |
|
Cl1 |
C2 |
C4 |
108.979 |
|
C3 |
C2 |
C4 |
113.688 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.695 |
|
C2 |
C3 |
H6 |
109.251 |
|
C2 |
C3 |
H8 |
111.206 |
|
C2 |
C3 |
H10 |
110.687 |
|
C2 |
C4 |
H7 |
109.251 |
|
C2 |
C4 |
H9 |
111.206 |
|
C2 |
C4 |
H11 |
110.687 |
|
C3 |
C2 |
H5 |
110.523 |
|
C4 |
C2 |
H5 |
110.523 |
|
H6 |
C3 |
H8 |
108.529 |
|
H6 |
C3 |
H10 |
108.464 |
|
H7 |
C4 |
H9 |
108.529 |
|
H7 |
C4 |
H11 |
108.464 |
|
H8 |
C3 |
H10 |
108.636 |
|
H9 |
C4 |
H11 |
108.636 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.