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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
BLYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9172 |
1.0374 |
0.0000 |
|
1.3840 |
0.0000 |
-0.0442 |
| C2 |
0.5877 |
-0.0843 |
0.0000 |
|
-0.4400 |
0.0000 |
0.3987 |
| C3 |
0.5877 |
-0.9148 |
1.2859 |
|
-1.0794 |
1.2859 |
-0.1313 |
| C4 |
0.5877 |
-0.9148 |
-1.2859 |
|
-1.0794 |
-1.2859 |
-0.1313 |
| H5 |
1.4281 |
0.6297 |
0.0000 |
|
-0.4265 |
0.0000 |
1.5014 |
| H6 |
1.5050 |
-1.5354 |
1.3159 |
|
-2.1425 |
1.3159 |
0.1790 |
| H7 |
1.5050 |
-1.5354 |
-1.3159 |
|
-2.1425 |
-1.3159 |
0.1790 |
| H8 |
0.5761 |
-0.2689 |
2.1799 |
|
-0.5747 |
2.1799 |
0.2720 |
| H9 |
0.5761 |
-0.2689 |
-2.1799 |
|
-0.5747 |
-2.1799 |
0.2720 |
| H10 |
-0.2887 |
-1.5863 |
1.3226 |
|
-1.0372 |
1.3226 |
-1.2345 |
| H11 |
-0.2887 |
-1.5863 |
-1.3226 |
|
-1.0372 |
-1.3226 |
-1.2345 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8769 |
2.7801 |
2.7801 |
2.3805 |
3.7706 |
3.7706 |
2.9476 |
2.9476 |
3.0046 |
3.0046 |
| C2 |
1.8769 |
|
1.5307 |
1.5307 |
1.1028 |
2.1630 |
2.1630 |
2.1878 |
2.1878 |
2.1848 |
2.1848 |
| C3 |
2.7801 |
1.5307 |
| 2.5717 |
2.1783 |
1.1079 |
2.8277 |
1.1030 |
3.5255 |
1.1047 |
2.8325 |
| C4 |
2.7801 |
1.5307 |
2.5717 |
| 2.1783 |
2.8277 |
1.1079 |
3.5255 |
1.1030 |
2.8325 |
1.1047 |
| H5 |
2.3805 |
1.1028 |
2.1783 |
2.1783 |
| 2.5347 |
2.5347 |
2.5071 |
2.5071 |
3.0995 |
3.0995 |
| H6 |
3.7706 |
2.1630 |
1.1079 |
2.8277 |
2.5347 |
| 2.6318 |
1.7926 |
3.8324 |
1.7944 |
3.1908 |
| H7 |
3.7706 |
2.1630 |
2.8277 |
1.1079 |
2.5347 |
2.6318 |
| 3.8324 |
1.7926 |
3.1908 |
1.7944 |
| H8 |
2.9476 |
2.1878 |
1.1030 |
3.5255 |
2.5071 |
1.7926 |
3.8324 |
| 4.3598 |
1.7940 |
3.8407 |
| H9 |
2.9476 |
2.1878 |
3.5255 |
1.1030 |
2.5071 |
3.8324 |
1.7926 |
4.3598 |
| 3.8407 |
1.7940 |
| H10 |
3.0046 |
2.1848 |
1.1047 |
2.8325 |
3.0995 |
1.7944 |
3.1908 |
1.7940 |
3.8407 |
| 2.6451 |
| H11 |
3.0046 |
2.1848 |
2.8325 |
1.1047 |
3.0995 |
3.1908 |
1.7944 |
3.8407 |
1.7940 |
2.6451 |
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Maximum atom distance is 4.3598Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.919 |
|
Cl1 |
C2 |
C4 |
108.919 |
|
C3 |
C2 |
C4 |
114.287 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.802 |
|
C2 |
C3 |
H6 |
109.065 |
|
C2 |
C3 |
H8 |
111.298 |
|
C2 |
C3 |
H10 |
110.959 |
|
C2 |
C4 |
H7 |
109.065 |
|
C2 |
C4 |
H9 |
111.298 |
|
C2 |
C4 |
H11 |
110.959 |
|
C3 |
C2 |
H5 |
110.565 |
|
C4 |
C2 |
H5 |
110.565 |
|
H6 |
C3 |
H8 |
108.343 |
|
H6 |
C3 |
H10 |
108.390 |
|
H7 |
C4 |
H9 |
108.343 |
|
H7 |
C4 |
H11 |
108.390 |
|
H8 |
C3 |
H10 |
108.706 |
|
H9 |
C4 |
H11 |
108.706 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.