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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
CID/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9654 |
1.0075 |
0.0000 |
|
-0.6054 |
-0.7519 |
1.0075 |
| C2 |
0.6234 |
-0.0620 |
0.0000 |
|
0.3909 |
0.4855 |
-0.0620 |
| C3 |
0.6234 |
-0.8984 |
1.2798 |
|
1.3878 |
-0.3171 |
-0.8984 |
| C4 |
0.6234 |
-0.8984 |
-1.2798 |
|
-0.6059 |
1.2881 |
-0.8984 |
| H5 |
1.4215 |
0.6754 |
0.0000 |
|
0.8915 |
1.1072 |
0.6754 |
| H6 |
1.5411 |
-1.4943 |
1.3176 |
|
1.9928 |
0.3740 |
-1.4943 |
| H7 |
1.5411 |
-1.4943 |
-1.3176 |
|
-0.0598 |
2.0267 |
-1.4943 |
| H8 |
0.5798 |
-0.2598 |
2.1630 |
|
2.0484 |
-0.9050 |
-0.2598 |
| H9 |
0.5798 |
-0.2598 |
-2.1630 |
|
-1.3212 |
1.8081 |
-0.2598 |
| H10 |
-0.2363 |
-1.5713 |
1.2869 |
|
0.8541 |
-0.9912 |
-1.5713 |
| H11 |
-0.2363 |
-1.5713 |
-1.2869 |
|
-1.1506 |
0.6230 |
-1.5713 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9152 |
2.7919 |
2.7919 |
2.4099 |
3.7785 |
3.7785 |
2.9448 |
2.9448 |
2.9729 |
2.9729 |
| C2 |
1.9152 |
|
1.5289 |
1.5289 |
1.0867 |
2.1517 |
2.1517 |
2.1725 |
2.1725 |
2.1617 |
2.1617 |
| C3 |
2.7919 |
1.5289 |
| 2.5596 |
2.1799 |
1.0948 |
2.8185 |
1.0908 |
3.5018 |
1.0917 |
2.7892 |
| C4 |
2.7919 |
1.5289 |
2.5596 |
| 2.1799 |
2.8185 |
1.0948 |
3.5018 |
1.0908 |
2.7892 |
1.0917 |
| H5 |
2.4099 |
1.0867 |
2.1799 |
2.1799 |
| 2.5412 |
2.5412 |
2.5024 |
2.5024 |
3.0745 |
3.0745 |
| H6 |
3.7785 |
2.1517 |
1.0948 |
2.8185 |
2.5412 |
| 2.6352 |
1.7785 |
3.8161 |
1.7793 |
3.1541 |
| H7 |
3.7785 |
2.1517 |
2.8185 |
1.0948 |
2.5412 |
2.6352 |
| 3.8161 |
1.7785 |
3.1541 |
1.7793 |
| H8 |
2.9448 |
2.1725 |
1.0908 |
3.5018 |
2.5024 |
1.7785 |
3.8161 |
| 4.3261 |
1.7759 |
3.7800 |
| H9 |
2.9448 |
2.1725 |
3.5018 |
1.0908 |
2.5024 |
3.8161 |
1.7785 |
4.3261 |
| 3.7800 |
1.7759 |
| H10 |
2.9729 |
2.1617 |
1.0917 |
2.7892 |
3.0745 |
1.7793 |
3.1541 |
1.7759 |
3.7800 |
| 2.5738 |
| H11 |
2.9729 |
2.1617 |
2.7892 |
1.0917 |
3.0745 |
3.1541 |
1.7793 |
3.7800 |
1.7759 |
2.5738 |
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Maximum atom distance is 4.3261Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
107.790 |
|
Cl1 |
C2 |
C4 |
107.790 |
|
C3 |
C2 |
C4 |
113.664 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.383 |
|
C2 |
C3 |
H6 |
109.066 |
|
C2 |
C3 |
H8 |
110.943 |
|
C2 |
C3 |
H10 |
110.038 |
|
C2 |
C4 |
H7 |
109.066 |
|
C2 |
C4 |
H9 |
110.943 |
|
C2 |
C4 |
H11 |
110.038 |
|
C3 |
C2 |
H5 |
111.793 |
|
C4 |
C2 |
H5 |
111.793 |
|
H6 |
C3 |
H8 |
108.916 |
|
H6 |
C3 |
H10 |
108.931 |
|
H7 |
C4 |
H9 |
108.916 |
|
H7 |
C4 |
H11 |
108.931 |
|
H8 |
C3 |
H10 |
108.912 |
|
H9 |
C4 |
H11 |
108.912 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.