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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
wB97X-D/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8890 |
1.0230 |
0.0000 |
|
1.3545 |
0.0000 |
-0.0451 |
| C2 |
0.5690 |
-0.0706 |
0.0000 |
|
-0.4135 |
0.0000 |
0.3972 |
| C3 |
0.5690 |
-0.9046 |
1.2670 |
|
-1.0609 |
1.2670 |
-0.1286 |
| C4 |
0.5690 |
-0.9046 |
-1.2670 |
|
-1.0609 |
-1.2670 |
-0.1286 |
| H5 |
1.4161 |
0.6163 |
0.0000 |
|
-0.4143 |
0.0000 |
1.4878 |
| H6 |
1.4689 |
-1.5270 |
1.2936 |
|
-2.1114 |
1.2936 |
0.1775 |
| H7 |
1.4689 |
-1.5270 |
-1.2936 |
|
-2.1114 |
-1.2936 |
0.1775 |
| H8 |
0.5615 |
-0.2758 |
2.1585 |
|
-0.5680 |
2.1585 |
0.2620 |
| H9 |
0.5615 |
-0.2758 |
-2.1585 |
|
-0.5680 |
-2.1585 |
0.2620 |
| H10 |
-0.3033 |
-1.5618 |
1.3000 |
|
-1.0211 |
1.3000 |
-1.2201 |
| H11 |
-0.3033 |
-1.5618 |
-1.3000 |
|
-1.0211 |
-1.3000 |
-1.2201 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8225 |
2.7289 |
2.7289 |
2.3407 |
3.7062 |
3.7062 |
2.9069 |
2.9069 |
2.9520 |
2.9520 |
| C2 |
1.8225 |
|
1.5169 |
1.5169 |
1.0906 |
2.1458 |
2.1458 |
2.1683 |
2.1683 |
2.1622 |
2.1622 |
| C3 |
2.7289 |
1.5169 |
| 2.5339 |
2.1532 |
1.0945 |
2.7846 |
1.0911 |
3.4828 |
1.0927 |
2.7897 |
| C4 |
2.7289 |
1.5169 |
2.5339 |
| 2.1532 |
2.7846 |
1.0945 |
3.4828 |
1.0911 |
2.7897 |
1.0927 |
| H5 |
2.3407 |
1.0906 |
2.1532 |
2.1532 |
| 2.5041 |
2.5041 |
2.4871 |
2.4871 |
3.0645 |
3.0645 |
| H6 |
3.7062 |
2.1458 |
1.0945 |
2.7846 |
2.5041 |
| 2.5872 |
1.7712 |
3.7824 |
1.7726 |
3.1415 |
| H7 |
3.7062 |
2.1458 |
2.7846 |
1.0945 |
2.5041 |
2.5872 |
| 3.7824 |
1.7712 |
3.1415 |
1.7726 |
| H8 |
2.9069 |
2.1683 |
1.0911 |
3.4828 |
2.4871 |
1.7712 |
3.7824 |
| 4.3171 |
1.7717 |
3.7899 |
| H9 |
2.9069 |
2.1683 |
3.4828 |
1.0911 |
2.4871 |
3.7824 |
1.7712 |
4.3171 |
| 3.7899 |
1.7717 |
| H10 |
2.9520 |
2.1622 |
1.0927 |
2.7897 |
3.0645 |
1.7726 |
3.1415 |
1.7717 |
3.7899 |
| 2.6001 |
| H11 |
2.9520 |
2.1622 |
2.7897 |
1.0927 |
3.0645 |
3.1415 |
1.7726 |
3.7899 |
1.7717 |
2.6001 |
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Maximum atom distance is 4.3171Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.265 |
|
Cl1 |
C2 |
C4 |
109.265 |
|
C3 |
C2 |
C4 |
113.285 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.807 |
|
C2 |
C3 |
H6 |
109.453 |
|
C2 |
C3 |
H8 |
111.445 |
|
C2 |
C3 |
H10 |
110.854 |
|
C2 |
C4 |
H7 |
109.453 |
|
C2 |
C4 |
H9 |
111.445 |
|
C2 |
C4 |
H11 |
110.854 |
|
C3 |
C2 |
H5 |
110.262 |
|
C4 |
C2 |
H5 |
110.262 |
|
H6 |
C3 |
H8 |
108.274 |
|
H6 |
C3 |
H10 |
108.279 |
|
H7 |
C4 |
H9 |
108.274 |
|
H7 |
C4 |
H11 |
108.279 |
|
H8 |
C3 |
H10 |
108.445 |
|
H9 |
C4 |
H11 |
108.445 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.