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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
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9500 |
1.0336 |
0.0000 |
|
1.4032 |
0.0000 |
-0.0444 |
| C2 |
0.6115 |
-0.0729 |
0.0000 |
|
-0.4546 |
0.0000 |
0.4155 |
| C3 |
0.6115 |
-0.9171 |
1.2968 |
|
-1.0938 |
1.2968 |
-0.1359 |
| C4 |
0.6115 |
-0.9171 |
-1.2968 |
|
-1.0938 |
-1.2968 |
-0.1359 |
| H5 |
1.4380 |
0.6542 |
0.0000 |
|
-0.4438 |
0.0000 |
1.5163 |
| H6 |
1.5322 |
-1.5298 |
1.3317 |
|
-2.1591 |
1.3317 |
0.1612 |
| H7 |
1.5322 |
-1.5298 |
-1.3317 |
|
-2.1591 |
-1.3317 |
0.1612 |
| H8 |
0.5831 |
-0.2717 |
2.1904 |
|
-0.5865 |
2.1904 |
0.2641 |
| H9 |
0.5831 |
-0.2717 |
-2.1904 |
|
-0.5865 |
-2.1904 |
0.2641 |
| H10 |
-0.2628 |
-1.5904 |
1.3203 |
|
-1.0327 |
1.3203 |
-1.2377 |
| H11 |
-0.2628 |
-1.5904 |
-1.3203 |
|
-1.0327 |
-1.3203 |
-1.2377 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9138 |
2.8151 |
2.8151 |
2.4180 |
3.8086 |
3.8086 |
2.9752 |
2.9752 |
3.0167 |
3.0167 |
| C2 |
1.9138 |
|
1.5473 |
1.5473 |
1.1009 |
2.1779 |
2.1779 |
2.1996 |
2.1996 |
2.1932 |
2.1932 |
| C3 |
2.8151 |
1.5473 |
| 2.5936 |
2.1986 |
1.1065 |
2.8516 |
1.1027 |
3.5465 |
1.1037 |
2.8402 |
| C4 |
2.8151 |
1.5473 |
2.5936 |
| 2.1986 |
2.8516 |
1.1065 |
3.5465 |
1.1027 |
2.8402 |
1.1037 |
| H5 |
2.4180 |
1.1009 |
2.1986 |
2.1986 |
| 2.5597 |
2.5597 |
2.5271 |
2.5271 |
3.1103 |
3.1103 |
| H6 |
3.8086 |
2.1779 |
1.1065 |
2.8516 |
2.5597 |
| 2.6634 |
1.7947 |
3.8586 |
1.7960 |
3.2029 |
| H7 |
3.8086 |
2.1779 |
2.8516 |
1.1065 |
2.5597 |
2.6634 |
| 3.8586 |
1.7947 |
3.2029 |
1.7960 |
| H8 |
2.9752 |
2.1996 |
1.1027 |
3.5465 |
2.5271 |
1.7947 |
3.8586 |
| 4.3808 |
1.7921 |
3.8444 |
| H9 |
2.9752 |
2.1996 |
3.5465 |
1.1027 |
2.5271 |
3.8586 |
1.7947 |
4.3808 |
| 3.8444 |
1.7921 |
| H10 |
3.0167 |
2.1932 |
1.1037 |
2.8402 |
3.1103 |
1.7960 |
3.2029 |
1.7921 |
3.8444 |
| 2.6405 |
| H11 |
3.0167 |
2.1932 |
2.8402 |
1.1037 |
3.1103 |
3.2029 |
1.7960 |
3.8444 |
1.7921 |
2.6405 |
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Maximum atom distance is 4.3808Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.387 |
|
Cl1 |
C2 |
C4 |
108.387 |
|
C3 |
C2 |
C4 |
113.875 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.056 |
|
C2 |
C3 |
H6 |
109.180 |
|
C2 |
C3 |
H8 |
111.094 |
|
C2 |
C3 |
H10 |
110.525 |
|
C2 |
C4 |
H7 |
109.180 |
|
C2 |
C4 |
H9 |
111.094 |
|
C2 |
C4 |
H11 |
110.525 |
|
C3 |
C2 |
H5 |
111.121 |
|
C4 |
C2 |
H5 |
111.121 |
|
H6 |
C3 |
H8 |
108.663 |
|
H6 |
C3 |
H10 |
108.701 |
|
H7 |
C4 |
H9 |
108.663 |
|
H7 |
C4 |
H11 |
108.701 |
|
H8 |
C3 |
H10 |
108.625 |
|
H9 |
C4 |
H11 |
108.625 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.