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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
QCISD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9600 |
1.0322 |
0.0000 |
|
1.4090 |
0.0000 |
-0.0430 |
| C2 |
0.6187 |
-0.0820 |
0.0000 |
|
-0.4690 |
0.0000 |
0.4117 |
| C3 |
0.6187 |
-0.9130 |
1.2888 |
|
-1.0945 |
1.2888 |
-0.1354 |
| C4 |
0.6187 |
-0.9130 |
-1.2888 |
|
-1.0945 |
-1.2888 |
-0.1354 |
| H5 |
1.4296 |
0.6577 |
0.0000 |
|
-0.4462 |
0.0000 |
1.5091 |
| H6 |
1.5397 |
-1.5217 |
1.3263 |
|
-2.1591 |
1.3263 |
0.1571 |
| H7 |
1.5397 |
-1.5217 |
-1.3263 |
|
-2.1591 |
-1.3263 |
0.1571 |
| H8 |
0.5875 |
-0.2679 |
2.1793 |
|
-0.5884 |
2.1793 |
0.2658 |
| H9 |
0.5875 |
-0.2679 |
-2.1793 |
|
-0.5884 |
-2.1793 |
0.2658 |
| H10 |
-0.2504 |
-1.5893 |
1.3143 |
|
-1.0314 |
1.3143 |
-1.2348 |
| H11 |
-0.2504 |
-1.5893 |
-1.3143 |
|
-1.0314 |
-1.3143 |
-1.2348 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9322 |
2.8173 |
2.8173 |
2.4188 |
3.8118 |
3.8118 |
2.9723 |
2.9723 |
3.0171 |
3.0171 |
| C2 |
1.9322 |
|
1.5335 |
1.5335 |
1.0976 |
2.1634 |
2.1634 |
2.1875 |
2.1875 |
2.1805 |
2.1805 |
| C3 |
2.8173 |
1.5335 |
| 2.5776 |
2.1876 |
1.1046 |
2.8386 |
1.1001 |
3.5278 |
1.1015 |
2.8264 |
| C4 |
2.8173 |
1.5335 |
2.5776 |
| 2.1876 |
2.8386 |
1.1046 |
3.5278 |
1.1001 |
2.8264 |
1.1015 |
| H5 |
2.4188 |
1.0976 |
2.1876 |
2.1876 |
| 2.5536 |
2.5536 |
2.5130 |
2.5130 |
3.0982 |
3.0982 |
| H6 |
3.8118 |
2.1634 |
1.1046 |
2.8386 |
2.5536 |
| 2.6526 |
1.7907 |
3.8430 |
1.7914 |
3.1909 |
| H7 |
3.8118 |
2.1634 |
2.8386 |
1.1046 |
2.5536 |
2.6526 |
| 3.8430 |
1.7907 |
3.1909 |
1.7914 |
| H8 |
2.9723 |
2.1875 |
1.1001 |
3.5278 |
2.5130 |
1.7907 |
3.8430 |
| 4.3587 |
1.7879 |
3.8280 |
| H9 |
2.9723 |
2.1875 |
3.5278 |
1.1001 |
2.5130 |
3.8430 |
1.7907 |
4.3587 |
| 3.8280 |
1.7879 |
| H10 |
3.0171 |
2.1805 |
1.1015 |
2.8264 |
3.0982 |
1.7914 |
3.1909 |
1.7879 |
3.8280 |
| 2.6286 |
| H11 |
3.0171 |
2.1805 |
2.8264 |
1.1015 |
3.0982 |
3.1909 |
1.7914 |
3.8280 |
1.7879 |
2.6286 |
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Maximum atom distance is 4.3587Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.208 |
|
Cl1 |
C2 |
C4 |
108.208 |
|
C3 |
C2 |
C4 |
114.371 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.115 |
|
C2 |
C3 |
H6 |
109.099 |
|
C2 |
C3 |
H8 |
111.257 |
|
C2 |
C3 |
H10 |
110.620 |
|
C2 |
C4 |
H7 |
109.099 |
|
C2 |
C4 |
H9 |
111.257 |
|
C2 |
C4 |
H11 |
110.620 |
|
C3 |
C2 |
H5 |
111.420 |
|
C4 |
C2 |
H5 |
111.420 |
|
H6 |
C3 |
H8 |
108.622 |
|
H6 |
C3 |
H10 |
108.586 |
|
H7 |
C4 |
H9 |
108.622 |
|
H7 |
C4 |
H11 |
108.586 |
|
H8 |
C3 |
H10 |
108.595 |
|
H9 |
C4 |
H11 |
108.595 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.