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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
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9810 |
0.9960 |
0.0000 |
|
-0.6210 |
-0.7595 |
0.9960 |
| C2 |
0.6342 |
-0.0612 |
0.0000 |
|
0.4014 |
0.4909 |
-0.0612 |
| C3 |
0.6342 |
-0.8889 |
1.2790 |
|
1.3915 |
-0.3187 |
-0.8889 |
| C4 |
0.6342 |
-0.8889 |
-1.2790 |
|
-0.5887 |
1.3005 |
-0.8889 |
| H5 |
1.4169 |
0.6968 |
0.0000 |
|
0.8969 |
1.0969 |
0.6968 |
| H6 |
1.5620 |
-1.4735 |
1.3276 |
|
2.0165 |
0.3689 |
-1.4735 |
| H7 |
1.5620 |
-1.4735 |
-1.3276 |
|
-0.0390 |
2.0496 |
-1.4735 |
| H8 |
0.5769 |
-0.2474 |
2.1618 |
|
2.0387 |
-0.9218 |
-0.2474 |
| H9 |
0.5769 |
-0.2474 |
-2.1618 |
|
-1.3083 |
1.8150 |
-0.2474 |
| H10 |
-0.2162 |
-1.5768 |
1.2842 |
|
0.8573 |
-0.9802 |
-1.5768 |
| H11 |
-0.2162 |
-1.5768 |
-1.2842 |
|
-1.1310 |
0.6455 |
-1.5768 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9304 |
2.7924 |
2.7924 |
2.4165 |
3.7853 |
3.7853 |
2.9405 |
2.9405 |
2.9755 |
2.9755 |
| C2 |
1.9304 |
|
1.5234 |
1.5234 |
1.0896 |
2.1490 |
2.1490 |
2.1705 |
2.1705 |
2.1608 |
2.1608 |
| C3 |
2.7924 |
1.5234 |
| 2.5579 |
2.1824 |
1.0978 |
2.8279 |
1.0927 |
3.5005 |
1.0937 |
2.7867 |
| C4 |
2.7924 |
1.5234 |
2.5579 |
| 2.1824 |
2.8279 |
1.0978 |
3.5005 |
1.0927 |
2.7867 |
1.0937 |
| H5 |
2.4165 |
1.0896 |
2.1824 |
2.1824 |
| 2.5483 |
2.5483 |
2.5040 |
2.5040 |
3.0798 |
3.0798 |
| H6 |
3.7853 |
2.1490 |
1.0978 |
2.8279 |
2.5483 |
| 2.6552 |
1.7803 |
3.8275 |
1.7817 |
3.1613 |
| H7 |
3.7853 |
2.1490 |
2.8279 |
1.0978 |
2.5483 |
2.6552 |
| 3.8275 |
1.7803 |
3.1613 |
1.7817 |
| H8 |
2.9405 |
2.1705 |
1.0927 |
3.5005 |
2.5040 |
1.7803 |
3.8275 |
| 4.3235 |
1.7794 |
3.7776 |
| H9 |
2.9405 |
2.1705 |
3.5005 |
1.0927 |
2.5040 |
3.8275 |
1.7803 |
4.3235 |
| 3.7776 |
1.7794 |
| H10 |
2.9755 |
2.1608 |
1.0937 |
2.7867 |
3.0798 |
1.7817 |
3.1613 |
1.7794 |
3.7776 |
| 2.5683 |
| H11 |
2.9755 |
2.1608 |
2.7867 |
1.0937 |
3.0798 |
3.1613 |
1.7817 |
3.7776 |
1.7794 |
2.5683 |
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Maximum atom distance is 4.3235Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
107.311 |
|
Cl1 |
C2 |
C4 |
107.311 |
|
C3 |
C2 |
C4 |
114.183 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.537 |
|
C2 |
C3 |
H6 |
109.059 |
|
C2 |
C3 |
H8 |
111.058 |
|
C2 |
C3 |
H10 |
110.223 |
|
C2 |
C4 |
H7 |
109.059 |
|
C2 |
C4 |
H9 |
111.058 |
|
C2 |
C4 |
H11 |
110.223 |
|
C3 |
C2 |
H5 |
112.206 |
|
C4 |
C2 |
H5 |
112.206 |
|
H6 |
C3 |
H8 |
108.729 |
|
H6 |
C3 |
H10 |
108.782 |
|
H7 |
C4 |
H9 |
108.729 |
|
H7 |
C4 |
H11 |
108.782 |
|
H8 |
C3 |
H10 |
108.944 |
|
H9 |
C4 |
H11 |
108.944 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.