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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
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9509 |
1.0141 |
0.0000 |
|
1.3895 |
0.0000 |
-0.0429 |
| C2 |
0.6131 |
-0.0751 |
0.0000 |
|
-0.4617 |
0.0000 |
0.4103 |
| C3 |
0.6131 |
-0.8992 |
1.2810 |
|
-1.0800 |
1.2810 |
-0.1345 |
| C4 |
0.6131 |
-0.8992 |
-1.2810 |
|
-1.0800 |
-1.2810 |
-0.1345 |
| H5 |
1.4040 |
0.6544 |
0.0000 |
|
-0.4373 |
0.0000 |
1.4860 |
| H6 |
1.5193 |
-1.4962 |
1.3217 |
|
-2.1270 |
1.3217 |
0.1507 |
| H7 |
1.5193 |
-1.4962 |
-1.3217 |
|
-2.1270 |
-1.3217 |
0.1507 |
| H8 |
0.5815 |
-0.2642 |
2.1555 |
|
-0.5826 |
2.1555 |
0.2616 |
| H9 |
0.5815 |
-0.2642 |
-2.1555 |
|
-0.5826 |
-2.1555 |
0.2616 |
| H10 |
-0.2384 |
-1.5664 |
1.3103 |
|
-1.0176 |
1.3103 |
-1.2145 |
| H11 |
-0.2384 |
-1.5664 |
-1.3103 |
|
-1.0176 |
-1.3103 |
-1.2145 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9059 |
2.7834 |
2.7834 |
2.3822 |
3.7617 |
3.7617 |
2.9374 |
2.9374 |
2.9805 |
2.9805 |
| C2 |
1.9059 |
|
1.5231 |
1.5231 |
1.0760 |
2.1419 |
2.1419 |
2.1640 |
2.1640 |
2.1600 |
2.1600 |
| C3 |
2.7834 |
1.5231 |
| 2.5620 |
2.1633 |
1.0860 |
2.8199 |
1.0812 |
3.4948 |
1.0822 |
2.8080 |
| C4 |
2.7834 |
1.5231 |
2.5620 |
| 2.1633 |
2.8199 |
1.0860 |
3.4948 |
1.0812 |
2.8080 |
1.0822 |
| H5 |
2.3822 |
1.0760 |
2.1633 |
2.1633 |
| 2.5269 |
2.5269 |
2.4832 |
2.4832 |
3.0572 |
3.0572 |
| H6 |
3.7617 |
2.1419 |
1.0860 |
2.8199 |
2.5269 |
| 2.6435 |
1.7585 |
3.8064 |
1.7592 |
3.1658 |
| H7 |
3.7617 |
2.1419 |
2.8199 |
1.0860 |
2.5269 |
2.6435 |
| 3.8064 |
1.7585 |
3.1658 |
1.7592 |
| H8 |
2.9374 |
2.1640 |
1.0812 |
3.4948 |
2.4832 |
1.7585 |
3.8064 |
| 4.3109 |
1.7557 |
3.7920 |
| H9 |
2.9374 |
2.1640 |
3.4948 |
1.0812 |
2.4832 |
3.8064 |
1.7585 |
4.3109 |
| 3.7920 |
1.7557 |
| H10 |
2.9805 |
2.1600 |
1.0822 |
2.8080 |
3.0572 |
1.7592 |
3.1658 |
1.7557 |
3.7920 |
| 2.6205 |
| H11 |
2.9805 |
2.1600 |
2.8080 |
1.0822 |
3.0572 |
3.1658 |
1.7592 |
3.7920 |
1.7557 |
2.6205 |
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Maximum atom distance is 4.3109Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.010 |
|
Cl1 |
C2 |
C4 |
108.010 |
|
C3 |
C2 |
C4 |
114.496 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.894 |
|
C2 |
C3 |
H6 |
109.207 |
|
C2 |
C3 |
H8 |
111.253 |
|
C2 |
C3 |
H10 |
110.872 |
|
C2 |
C4 |
H7 |
109.207 |
|
C2 |
C4 |
H9 |
111.253 |
|
C2 |
C4 |
H11 |
110.872 |
|
C3 |
C2 |
H5 |
111.519 |
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C4 |
C2 |
H5 |
111.519 |
|
H6 |
C3 |
H8 |
108.478 |
|
H6 |
C3 |
H10 |
108.460 |
|
H7 |
C4 |
H9 |
108.478 |
|
H7 |
C4 |
H11 |
108.460 |
|
H8 |
C3 |
H10 |
108.496 |
|
H9 |
C4 |
H11 |
108.496 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.