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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
B97D3/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9082 |
1.0265 |
0.0000 |
|
-0.5755 |
-0.7027 |
1.0265 |
| C2 |
0.5819 |
-0.0768 |
0.0000 |
|
0.3687 |
0.4502 |
-0.0768 |
| C3 |
0.5819 |
-0.9073 |
1.2767 |
|
1.3564 |
-0.3588 |
-0.9073 |
| C4 |
0.5819 |
-0.9073 |
-1.2767 |
|
-0.6190 |
1.2591 |
-0.9073 |
| H5 |
1.4235 |
0.6319 |
0.0000 |
|
0.9020 |
1.1013 |
0.6319 |
| H6 |
1.4958 |
-1.5263 |
1.3030 |
|
1.9559 |
0.3315 |
-1.5263 |
| H7 |
1.4958 |
-1.5263 |
-1.3030 |
|
-0.0603 |
1.9828 |
-1.5263 |
| H8 |
0.5688 |
-0.2659 |
2.1697 |
|
2.0390 |
-0.9348 |
-0.2659 |
| H9 |
0.5688 |
-0.2659 |
-2.1697 |
|
-1.3182 |
1.8148 |
-0.2659 |
| H10 |
-0.2931 |
-1.5751 |
1.3068 |
|
0.8253 |
-1.0548 |
-1.5751 |
| H11 |
-0.2931 |
-1.5751 |
-1.3068 |
|
-1.1967 |
0.6013 |
-1.5751 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8541 |
2.7550 |
2.7550 |
2.3649 |
3.7409 |
3.7409 |
2.9257 |
2.9257 |
2.9757 |
2.9757 |
| C2 |
1.8541 |
|
1.5231 |
1.5231 |
1.1002 |
2.1527 |
2.1527 |
2.1780 |
2.1780 |
2.1722 |
2.1722 |
| C3 |
2.7550 |
1.5231 |
| 2.5535 |
2.1696 |
1.1041 |
2.8060 |
1.0995 |
3.5057 |
1.1012 |
2.8083 |
| C4 |
2.7550 |
1.5231 |
2.5535 |
| 2.1696 |
2.8060 |
1.1041 |
3.5057 |
1.0995 |
2.8083 |
1.1012 |
| H5 |
2.3649 |
1.1002 |
2.1696 |
2.1696 |
| 2.5221 |
2.5221 |
2.4989 |
2.4989 |
3.0863 |
3.0863 |
| H6 |
3.7409 |
2.1527 |
1.1041 |
2.8060 |
2.5221 |
| 2.6061 |
1.7886 |
3.8090 |
1.7896 |
3.1645 |
| H7 |
3.7409 |
2.1527 |
2.8060 |
1.1041 |
2.5221 |
2.6061 |
| 3.8090 |
1.7886 |
3.1645 |
1.7896 |
| H8 |
2.9257 |
2.1780 |
1.0995 |
3.5057 |
2.4989 |
1.7886 |
3.8090 |
| 4.3395 |
1.7893 |
3.8136 |
| H9 |
2.9257 |
2.1780 |
3.5057 |
1.0995 |
2.4989 |
3.8090 |
1.7886 |
4.3395 |
| 3.8136 |
1.7893 |
| H10 |
2.9757 |
2.1722 |
1.1012 |
2.8083 |
3.0863 |
1.7896 |
3.1645 |
1.7893 |
3.8136 |
| 2.6136 |
| H11 |
2.9757 |
2.1722 |
2.8083 |
1.1012 |
3.0863 |
3.1645 |
1.7896 |
3.8136 |
1.7893 |
2.6136 |
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Maximum atom distance is 4.3395Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.933 |
|
Cl1 |
C2 |
C4 |
108.933 |
|
C3 |
C2 |
C4 |
113.916 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.886 |
|
C2 |
C3 |
H6 |
109.008 |
|
C2 |
C3 |
H8 |
111.273 |
|
C2 |
C3 |
H10 |
110.708 |
|
C2 |
C4 |
H7 |
109.008 |
|
C2 |
C4 |
H9 |
111.273 |
|
C2 |
C4 |
H11 |
110.708 |
|
C3 |
C2 |
H5 |
110.562 |
|
C4 |
C2 |
H5 |
110.562 |
|
H6 |
C3 |
H8 |
108.514 |
|
H6 |
C3 |
H10 |
108.480 |
|
H7 |
C4 |
H9 |
108.514 |
|
H7 |
C4 |
H11 |
108.480 |
|
H8 |
C3 |
H10 |
108.789 |
|
H9 |
C4 |
H11 |
108.789 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.