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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9254 |
1.0525 |
0.0000 |
|
1.4007 |
0.0000 |
-0.0465 |
| C2 |
0.5928 |
-0.0725 |
0.0000 |
|
-0.4324 |
0.0000 |
0.4119 |
| C3 |
0.5928 |
-0.9342 |
1.3103 |
|
-1.0981 |
1.3103 |
-0.1353 |
| C4 |
0.5928 |
-0.9342 |
-1.3103 |
|
-1.0981 |
-1.3103 |
-0.1353 |
| H5 |
1.4609 |
0.6296 |
0.0000 |
|
-0.4413 |
0.0000 |
1.5283 |
| H6 |
1.5122 |
-1.5563 |
1.3361 |
|
-2.1626 |
1.3361 |
0.1800 |
| H7 |
1.5122 |
-1.5563 |
-1.3361 |
|
-2.1626 |
-1.3361 |
0.1800 |
| H8 |
0.5790 |
-0.2801 |
2.2046 |
|
-0.5840 |
2.2046 |
0.2694 |
| H9 |
0.5790 |
-0.2801 |
-2.2046 |
|
-0.5840 |
-2.2046 |
0.2694 |
| H10 |
-0.2913 |
-1.6016 |
1.3377 |
|
-1.0523 |
1.3377 |
-1.2421 |
| H11 |
-0.2913 |
-1.6016 |
-1.3377 |
|
-1.0523 |
-1.3377 |
-1.2421 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8895 |
2.8229 |
2.8229 |
2.4234 |
3.8122 |
3.8122 |
2.9831 |
2.9831 |
3.0391 |
3.0391 |
| C2 |
1.8895 |
|
1.5683 |
1.5683 |
1.1165 |
2.1982 |
2.1982 |
2.2144 |
2.2144 |
2.2157 |
2.2157 |
| C3 |
2.8229 |
1.5683 |
| 2.6207 |
2.2172 |
1.1104 |
2.8698 |
1.1080 |
3.5753 |
1.1081 |
2.8704 |
| C4 |
2.8229 |
1.5683 |
2.6207 |
| 2.2172 |
2.8698 |
1.1104 |
3.5753 |
1.1080 |
2.8704 |
1.1081 |
| H5 |
2.4234 |
1.1165 |
2.2172 |
2.2172 |
| 2.5624 |
2.5624 |
2.5428 |
2.5428 |
3.1365 |
3.1365 |
| H6 |
3.8122 |
2.1982 |
1.1104 |
2.8698 |
2.5624 |
| 2.6722 |
1.8039 |
3.8777 |
1.8041 |
3.2255 |
| H7 |
3.8122 |
2.1982 |
2.8698 |
1.1104 |
2.5624 |
2.6722 |
| 3.8777 |
1.8039 |
3.2255 |
1.8041 |
| H8 |
2.9831 |
2.2144 |
1.1080 |
3.5753 |
2.5428 |
1.8039 |
3.8777 |
| 4.4092 |
1.8043 |
3.8797 |
| H9 |
2.9831 |
2.2144 |
3.5753 |
1.1080 |
2.5428 |
3.8777 |
1.8039 |
4.4092 |
| 3.8797 |
1.8043 |
| H10 |
3.0391 |
2.2157 |
1.1081 |
2.8704 |
3.1365 |
1.8041 |
3.2255 |
1.8043 |
3.8797 |
| 2.6754 |
| H11 |
3.0391 |
2.2157 |
2.8704 |
1.1081 |
3.1365 |
3.2255 |
1.8041 |
3.8797 |
1.8043 |
2.6754 |
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Maximum atom distance is 4.4092Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.095 |
|
Cl1 |
C2 |
C4 |
109.095 |
|
C3 |
C2 |
C4 |
113.341 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.935 |
|
C2 |
C3 |
H6 |
109.099 |
|
C2 |
C3 |
H8 |
110.486 |
|
C2 |
C3 |
H10 |
110.584 |
|
C2 |
C4 |
H7 |
109.099 |
|
C2 |
C4 |
H9 |
110.486 |
|
C2 |
C4 |
H11 |
110.584 |
|
C3 |
C2 |
H5 |
110.213 |
|
C4 |
C2 |
H5 |
110.213 |
|
H6 |
C3 |
H8 |
108.805 |
|
H6 |
C3 |
H10 |
108.820 |
|
H7 |
C4 |
H9 |
108.805 |
|
H7 |
C4 |
H11 |
108.820 |
|
H8 |
C3 |
H10 |
109.008 |
|
H9 |
C4 |
H11 |
109.008 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.