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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
wB97X-D/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8899 |
1.0248 |
0.0000 |
|
1.3565 |
0.0000 |
-0.0450 |
| C2 |
0.5694 |
-0.0724 |
0.0000 |
|
-0.4150 |
0.0000 |
0.3965 |
| C3 |
0.5694 |
-0.9059 |
1.2693 |
|
-1.0622 |
1.2693 |
-0.1289 |
| C4 |
0.5694 |
-0.9059 |
-1.2693 |
|
-1.0622 |
-1.2693 |
-0.1289 |
| H5 |
1.4231 |
0.6200 |
0.0000 |
|
-0.4155 |
0.0000 |
1.4956 |
| H6 |
1.4763 |
-1.5312 |
1.2949 |
|
-2.1193 |
1.2949 |
0.1812 |
| H7 |
1.4763 |
-1.5312 |
-1.2949 |
|
-2.1193 |
-1.2949 |
0.1812 |
| H8 |
0.5610 |
-0.2698 |
2.1649 |
|
-0.5630 |
2.1649 |
0.2655 |
| H9 |
0.5610 |
-0.2698 |
-2.1649 |
|
-0.5630 |
-2.1649 |
0.2655 |
| H10 |
-0.3094 |
-1.5675 |
1.3011 |
|
-1.0220 |
1.3011 |
-1.2281 |
| H11 |
-0.3094 |
-1.5675 |
-1.3011 |
|
-1.0220 |
-1.3011 |
-1.2281 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8257 |
2.7328 |
2.7328 |
2.3481 |
3.7160 |
3.7160 |
2.9099 |
2.9099 |
2.9580 |
2.9580 |
| C2 |
1.8257 |
|
1.5185 |
1.5185 |
1.0992 |
2.1512 |
2.1512 |
2.1739 |
2.1739 |
2.1681 |
2.1681 |
| C3 |
2.7328 |
1.5185 |
| 2.5386 |
2.1606 |
1.1020 |
2.7908 |
1.0985 |
3.4927 |
1.1005 |
2.7959 |
| C4 |
2.7328 |
1.5185 |
2.5386 |
| 2.1606 |
2.7908 |
1.1020 |
3.4927 |
1.0985 |
2.7959 |
1.1005 |
| H5 |
2.3481 |
1.0992 |
2.1606 |
2.1606 |
| 2.5114 |
2.5114 |
2.4944 |
2.4944 |
3.0789 |
3.0789 |
| H6 |
3.7160 |
2.1512 |
1.1020 |
2.7908 |
2.5114 |
| 2.5898 |
1.7850 |
3.7946 |
1.7862 |
3.1511 |
| H7 |
3.7160 |
2.1512 |
2.7908 |
1.1020 |
2.5114 |
2.5898 |
| 3.7946 |
1.7850 |
3.1511 |
1.7862 |
| H8 |
2.9099 |
2.1739 |
1.0985 |
3.4927 |
2.4944 |
1.7850 |
3.7946 |
| 4.3298 |
1.7854 |
3.8020 |
| H9 |
2.9099 |
2.1739 |
3.4927 |
1.0985 |
2.4944 |
3.7946 |
1.7850 |
4.3298 |
| 3.8020 |
1.7854 |
| H10 |
2.9580 |
2.1681 |
1.1005 |
2.7959 |
3.0789 |
1.7862 |
3.1511 |
1.7854 |
3.8020 |
| 2.6023 |
| H11 |
2.9580 |
2.1681 |
2.7959 |
1.1005 |
3.0789 |
3.1511 |
1.7862 |
3.8020 |
1.7854 |
2.6023 |
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Maximum atom distance is 4.3298Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.260 |
|
Cl1 |
C2 |
C4 |
109.260 |
|
C3 |
C2 |
C4 |
113.417 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.888 |
|
C2 |
C3 |
H6 |
109.322 |
|
C2 |
C3 |
H8 |
111.324 |
|
C2 |
C3 |
H10 |
110.742 |
|
C2 |
C4 |
H7 |
109.322 |
|
C2 |
C4 |
H9 |
111.324 |
|
C2 |
C4 |
H11 |
110.742 |
|
C3 |
C2 |
H5 |
110.227 |
|
C4 |
C2 |
H5 |
110.227 |
|
H6 |
C3 |
H8 |
108.420 |
|
H6 |
C3 |
H10 |
108.386 |
|
H7 |
C4 |
H9 |
108.420 |
|
H7 |
C4 |
H11 |
108.386 |
|
H8 |
C3 |
H10 |
108.569 |
|
H9 |
C4 |
H11 |
108.569 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.