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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
PBEPBE/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8979 |
1.0297 |
0.0000 |
|
1.3655 |
0.0000 |
-0.0449 |
| C2 |
0.5747 |
-0.0752 |
0.0000 |
|
-0.4216 |
0.0000 |
0.3978 |
| C3 |
0.5747 |
-0.9095 |
1.2758 |
|
-1.0680 |
1.2758 |
-0.1295 |
| C4 |
0.5747 |
-0.9095 |
-1.2758 |
|
-1.0680 |
-1.2758 |
-0.1295 |
| H5 |
1.4267 |
0.6239 |
0.0000 |
|
-0.4184 |
0.0000 |
1.4999 |
| H6 |
1.4851 |
-1.5343 |
1.3037 |
|
-2.1276 |
1.3037 |
0.1809 |
| H7 |
1.4851 |
-1.5343 |
-1.3037 |
|
-2.1276 |
-1.3037 |
0.1809 |
| H8 |
0.5644 |
-0.2728 |
2.1736 |
|
-0.5681 |
2.1736 |
0.2649 |
| H9 |
0.5644 |
-0.2728 |
-2.1736 |
|
-0.5681 |
-2.1736 |
0.2649 |
| H10 |
-0.3031 |
-1.5752 |
1.3093 |
|
-1.0290 |
1.3093 |
-1.2306 |
| H11 |
-0.3031 |
-1.5752 |
-1.3093 |
|
-1.0290 |
-1.3093 |
-1.2306 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8411 |
2.7490 |
2.7490 |
2.3598 |
3.7353 |
3.7353 |
2.9256 |
2.9256 |
2.9755 |
2.9755 |
| C2 |
1.8411 |
|
1.5244 |
1.5244 |
1.1021 |
2.1581 |
2.1581 |
2.1826 |
2.1826 |
2.1760 |
2.1760 |
| C3 |
2.7490 |
1.5244 |
| 2.5517 |
2.1691 |
1.1045 |
2.8059 |
1.1006 |
3.5077 |
1.1023 |
2.8101 |
| C4 |
2.7490 |
1.5244 |
2.5517 |
| 2.1691 |
2.8059 |
1.1045 |
3.5077 |
1.1006 |
2.8101 |
1.1023 |
| H5 |
2.3598 |
1.1021 |
2.1691 |
2.1691 |
| 2.5221 |
2.5221 |
2.5045 |
2.5045 |
3.0892 |
3.0892 |
| H6 |
3.7353 |
2.1581 |
1.1045 |
2.8059 |
2.5221 |
| 2.6074 |
1.7876 |
3.8119 |
1.7887 |
3.1665 |
| H7 |
3.7353 |
2.1581 |
2.8059 |
1.1045 |
2.5221 |
2.6074 |
| 3.8119 |
1.7876 |
3.1665 |
1.7887 |
| H8 |
2.9256 |
2.1826 |
1.1006 |
3.5077 |
2.5045 |
1.7876 |
3.8119 |
| 4.3472 |
1.7877 |
3.8183 |
| H9 |
2.9256 |
2.1826 |
3.5077 |
1.1006 |
2.5045 |
3.8119 |
1.7876 |
4.3472 |
| 3.8183 |
1.7877 |
| H10 |
2.9755 |
2.1760 |
1.1023 |
2.8101 |
3.0892 |
1.7887 |
3.1665 |
1.7877 |
3.8183 |
| 2.6186 |
| H11 |
2.9755 |
2.1760 |
2.8101 |
1.1023 |
3.0892 |
3.1665 |
1.7887 |
3.8183 |
1.7877 |
2.6186 |
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Maximum atom distance is 4.3472Å
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 |
113.639 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.859 |
|
C2 |
C3 |
H6 |
109.312 |
|
C2 |
C3 |
H8 |
111.476 |
|
C2 |
C3 |
H10 |
110.852 |
|
C2 |
C4 |
H7 |
109.312 |
|
C2 |
C4 |
H9 |
111.476 |
|
C2 |
C4 |
H11 |
110.852 |
|
C3 |
C2 |
H5 |
110.313 |
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C4 |
C2 |
H5 |
110.313 |
|
H6 |
C3 |
H8 |
108.328 |
|
H6 |
C3 |
H10 |
108.298 |
|
H7 |
C4 |
H9 |
108.328 |
|
H7 |
C4 |
H11 |
108.298 |
|
H8 |
C3 |
H10 |
108.487 |
|
H9 |
C4 |
H11 |
108.487 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.