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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
mPW1PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8881 |
1.0205 |
0.0000 |
|
-0.5587 |
-0.6903 |
1.0205 |
| C2 |
0.5683 |
-0.0735 |
0.0000 |
|
0.3576 |
0.4418 |
-0.0735 |
| C3 |
0.5683 |
-0.9018 |
1.2680 |
|
1.3432 |
-0.3560 |
-0.9018 |
| C4 |
0.5683 |
-0.9018 |
-1.2680 |
|
-0.6281 |
1.2395 |
-0.9018 |
| H5 |
1.4198 |
0.6211 |
0.0000 |
|
0.8932 |
1.1036 |
0.6211 |
| H6 |
1.4743 |
-1.5270 |
1.2988 |
|
1.9371 |
0.3288 |
-1.5270 |
| H7 |
1.4743 |
-1.5270 |
-1.2988 |
|
-0.0821 |
1.9631 |
-1.5270 |
| H8 |
0.5584 |
-0.2641 |
2.1612 |
|
2.0312 |
-0.9256 |
-0.2641 |
| H9 |
0.5584 |
-0.2641 |
-2.1612 |
|
-1.3287 |
1.7937 |
-0.2641 |
| H10 |
-0.3091 |
-1.5630 |
1.3030 |
|
0.8184 |
-1.0600 |
-1.5630 |
| H11 |
-0.3091 |
-1.5630 |
-1.3030 |
|
-1.2073 |
0.5795 |
-1.5630 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8215 |
2.7248 |
2.7248 |
2.3422 |
3.7091 |
3.7091 |
2.9006 |
2.9006 |
2.9509 |
2.9509 |
| C2 |
1.8215 |
|
1.5146 |
1.5146 |
1.0989 |
2.1495 |
2.1495 |
2.1696 |
2.1696 |
2.1649 |
2.1649 |
| C3 |
2.7248 |
1.5146 |
| 2.5361 |
2.1569 |
1.1012 |
2.7929 |
1.0975 |
3.4881 |
1.0993 |
2.7960 |
| C4 |
2.7248 |
1.5146 |
2.5361 |
| 2.1569 |
2.7929 |
1.1012 |
3.4881 |
1.0975 |
2.7960 |
1.0993 |
| H5 |
2.3422 |
1.0989 |
2.1569 |
2.1569 |
| 2.5109 |
2.5109 |
2.4893 |
2.4893 |
3.0753 |
3.0753 |
| H6 |
3.7091 |
2.1495 |
1.1012 |
2.7929 |
2.5109 |
| 2.5977 |
1.7826 |
3.7955 |
1.7837 |
3.1546 |
| H7 |
3.7091 |
2.1495 |
2.7929 |
1.1012 |
2.5109 |
2.5977 |
| 3.7955 |
1.7826 |
3.1546 |
1.7837 |
| H8 |
2.9006 |
2.1696 |
1.0975 |
3.4881 |
2.4893 |
1.7826 |
3.7955 |
| 4.3225 |
1.7822 |
3.8001 |
| H9 |
2.9006 |
2.1696 |
3.4881 |
1.0975 |
2.4893 |
3.7955 |
1.7826 |
4.3225 |
| 3.8001 |
1.7822 |
| H10 |
2.9509 |
2.1649 |
1.0993 |
2.7960 |
3.0753 |
1.7837 |
3.1546 |
1.7822 |
3.8001 |
| 2.6060 |
| H11 |
2.9509 |
2.1649 |
2.7960 |
1.0993 |
3.0753 |
3.1546 |
1.7837 |
3.8001 |
1.7822 |
2.6060 |
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Maximum atom distance is 4.3225Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.175 |
|
Cl1 |
C2 |
C4 |
109.175 |
|
C3 |
C2 |
C4 |
113.693 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.895 |
|
C2 |
C3 |
H6 |
109.509 |
|
C2 |
C3 |
H8 |
111.321 |
|
C2 |
C3 |
H10 |
110.831 |
|
C2 |
C4 |
H7 |
109.509 |
|
C2 |
C4 |
H9 |
111.321 |
|
C2 |
C4 |
H11 |
110.831 |
|
C3 |
C2 |
H5 |
110.224 |
|
C4 |
C2 |
H5 |
110.224 |
|
H6 |
C3 |
H8 |
108.336 |
|
H6 |
C3 |
H10 |
108.315 |
|
H7 |
C4 |
H9 |
108.336 |
|
H7 |
C4 |
H11 |
108.315 |
|
H8 |
C3 |
H10 |
108.443 |
|
H9 |
C4 |
H11 |
108.443 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.