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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
PBEPBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9834 |
0.9909 |
0.0000 |
|
1.3954 |
0.0000 |
-0.0428 |
| C2 |
0.6356 |
-0.0553 |
0.0000 |
|
-0.4742 |
0.0000 |
0.4269 |
| C3 |
0.6356 |
-0.8861 |
1.2796 |
|
-1.0815 |
1.2796 |
-0.1399 |
| C4 |
0.6356 |
-0.8861 |
-1.2796 |
|
-1.0815 |
-1.2796 |
-0.1399 |
| H5 |
1.4247 |
0.7113 |
0.0000 |
|
-0.4521 |
0.0000 |
1.5269 |
| H6 |
1.5726 |
-1.4730 |
1.3293 |
|
-2.1499 |
1.3293 |
0.1447 |
| H7 |
1.5726 |
-1.4730 |
-1.3293 |
|
-2.1499 |
-1.3293 |
0.1447 |
| H8 |
0.5734 |
-0.2411 |
2.1705 |
|
-0.5675 |
2.1705 |
0.2546 |
| H9 |
0.5734 |
-0.2411 |
-2.1705 |
|
-0.5675 |
-2.1705 |
0.2546 |
| H10 |
-0.2201 |
-1.5816 |
1.2791 |
|
-1.0061 |
1.2791 |
-1.2401 |
| H11 |
-0.2201 |
-1.5816 |
-1.2791 |
|
-1.0061 |
-1.2791 |
-1.2401 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9277 |
2.7896 |
2.7896 |
2.4243 |
3.7909 |
3.7909 |
2.9415 |
2.9415 |
2.9726 |
2.9726 |
| C2 |
1.9277 |
|
1.5256 |
1.5256 |
1.1002 |
2.1575 |
2.1575 |
2.1793 |
2.1793 |
2.1675 |
2.1675 |
| C3 |
2.7896 |
1.5256 |
| 2.5592 |
2.1936 |
1.1067 |
2.8336 |
1.1016 |
3.5105 |
1.1028 |
2.7862 |
| C4 |
2.7896 |
1.5256 |
2.5592 |
| 2.1936 |
2.8336 |
1.1067 |
3.5105 |
1.1016 |
2.7862 |
1.1028 |
| H5 |
2.4243 |
1.1002 |
2.1936 |
2.1936 |
| 2.5613 |
2.5613 |
2.5186 |
2.5186 |
3.0983 |
3.0983 |
| H6 |
3.7909 |
2.1575 |
1.1067 |
2.8336 |
2.5613 |
| 2.6587 |
1.7954 |
3.8425 |
1.7968 |
3.1670 |
| H7 |
3.7909 |
2.1575 |
2.8336 |
1.1067 |
2.5613 |
2.6587 |
| 3.8425 |
1.7954 |
3.1670 |
1.7968 |
| H8 |
2.9415 |
2.1793 |
1.1016 |
3.5105 |
2.5186 |
1.7954 |
3.8425 |
| 4.3410 |
1.7948 |
3.7850 |
| H9 |
2.9415 |
2.1793 |
3.5105 |
1.1016 |
2.5186 |
3.8425 |
1.7954 |
4.3410 |
| 3.7850 |
1.7948 |
| H10 |
2.9726 |
2.1675 |
1.1028 |
2.7862 |
3.0983 |
1.7968 |
3.1670 |
1.7948 |
3.7850 |
| 2.5582 |
| H11 |
2.9726 |
2.1675 |
2.7862 |
1.1028 |
3.0983 |
3.1670 |
1.7968 |
3.7850 |
1.7948 |
2.5582 |
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Maximum atom distance is 4.3410Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
107.190 |
|
Cl1 |
C2 |
C4 |
107.190 |
|
C3 |
C2 |
C4 |
114.015 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.715 |
|
C2 |
C3 |
H6 |
109.053 |
|
C2 |
C3 |
H8 |
111.070 |
|
C2 |
C3 |
H10 |
110.062 |
|
C2 |
C4 |
H7 |
109.053 |
|
C2 |
C4 |
H9 |
111.070 |
|
C2 |
C4 |
H11 |
110.062 |
|
C3 |
C2 |
H5 |
112.300 |
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C4 |
C2 |
H5 |
112.300 |
|
H6 |
C3 |
H8 |
108.783 |
|
H6 |
C3 |
H10 |
108.818 |
|
H7 |
C4 |
H9 |
108.783 |
|
H7 |
C4 |
H11 |
108.818 |
|
H8 |
C3 |
H10 |
109.013 |
|
H9 |
C4 |
H11 |
109.013 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.