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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
B1B95/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8917 |
1.0133 |
0.0000 |
|
1.3491 |
0.0000 |
-0.0445 |
| C2 |
0.5715 |
-0.0693 |
0.0000 |
|
-0.4167 |
0.0000 |
0.3972 |
| C3 |
0.5715 |
-0.8968 |
1.2613 |
|
-1.0556 |
1.2613 |
-0.1287 |
| C4 |
0.5715 |
-0.8968 |
-1.2613 |
|
-1.0556 |
-1.2613 |
-0.1287 |
| H5 |
1.4109 |
0.6215 |
0.0000 |
|
-0.4169 |
0.0000 |
1.4843 |
| H6 |
1.4699 |
-1.5150 |
1.2909 |
|
-2.1039 |
1.2909 |
0.1721 |
| H7 |
1.4699 |
-1.5150 |
-1.2909 |
|
-2.1039 |
-1.2909 |
0.1721 |
| H8 |
0.5581 |
-0.2674 |
2.1477 |
|
-0.5611 |
2.1477 |
0.2610 |
| H9 |
0.5581 |
-0.2674 |
-2.1477 |
|
-0.5611 |
-2.1477 |
0.2610 |
| H10 |
-0.2972 |
-1.5526 |
1.2904 |
|
-1.0098 |
1.2904 |
-1.2162 |
| H11 |
-0.2972 |
-1.5526 |
-1.2904 |
|
-1.0098 |
-1.2904 |
-1.2162 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8202 |
2.7167 |
2.7167 |
2.3357 |
3.6927 |
3.6927 |
2.8904 |
2.8904 |
2.9330 |
2.9330 |
| C2 |
1.8202 |
|
1.5086 |
1.5086 |
1.0871 |
2.1362 |
2.1362 |
2.1569 |
2.1569 |
2.1494 |
2.1494 |
| C3 |
2.7167 |
1.5086 |
| 2.5227 |
2.1450 |
1.0910 |
2.7755 |
1.0872 |
3.4667 |
1.0888 |
2.7742 |
| C4 |
2.7167 |
1.5086 |
2.5227 |
| 2.1450 |
2.7755 |
1.0910 |
3.4667 |
1.0872 |
2.7742 |
1.0888 |
| H5 |
2.3357 |
1.0871 |
2.1450 |
2.1450 |
| 2.4969 |
2.4969 |
2.4759 |
2.4759 |
3.0511 |
3.0511 |
| H6 |
3.6927 |
2.1362 |
1.0910 |
2.7755 |
2.4969 |
| 2.5818 |
1.7669 |
3.7699 |
1.7675 |
3.1285 |
| H7 |
3.6927 |
2.1362 |
2.7755 |
1.0910 |
2.4969 |
2.5818 |
| 3.7699 |
1.7669 |
3.1285 |
1.7675 |
| H8 |
2.8904 |
2.1569 |
1.0872 |
3.4667 |
2.4759 |
1.7669 |
3.7699 |
| 4.2954 |
1.7658 |
3.7688 |
| H9 |
2.8904 |
2.1569 |
3.4667 |
1.0872 |
2.4759 |
3.7699 |
1.7669 |
4.2954 |
| 3.7688 |
1.7658 |
| H10 |
2.9330 |
2.1494 |
1.0888 |
2.7742 |
3.0511 |
1.7675 |
3.1285 |
1.7658 |
3.7688 |
| 2.5808 |
| H11 |
2.9330 |
2.1494 |
2.7742 |
1.0888 |
3.0511 |
3.1285 |
1.7675 |
3.7688 |
1.7658 |
2.5808 |
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Maximum atom distance is 4.2954Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.043 |
|
Cl1 |
C2 |
C4 |
109.043 |
|
C3 |
C2 |
C4 |
113.465 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.949 |
|
C2 |
C3 |
H6 |
109.479 |
|
C2 |
C3 |
H8 |
111.351 |
|
C2 |
C3 |
H10 |
110.652 |
|
C2 |
C4 |
H7 |
109.479 |
|
C2 |
C4 |
H9 |
111.351 |
|
C2 |
C4 |
H11 |
110.652 |
|
C3 |
C2 |
H5 |
110.399 |
|
C4 |
C2 |
H5 |
110.399 |
|
H6 |
C3 |
H8 |
108.429 |
|
H6 |
C3 |
H10 |
108.364 |
|
H7 |
C4 |
H9 |
108.429 |
|
H7 |
C4 |
H11 |
108.364 |
|
H8 |
C3 |
H10 |
108.487 |
|
H9 |
C4 |
H11 |
108.487 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.