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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
TPSSh/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9871 |
0.9834 |
0.0000 |
|
-0.6288 |
-0.7609 |
0.9834 |
| C2 |
0.6386 |
-0.0505 |
0.0000 |
|
0.4068 |
0.4923 |
-0.0505 |
| C3 |
0.6386 |
-0.8816 |
1.2788 |
|
1.3926 |
-0.3224 |
-0.8816 |
| C4 |
0.6386 |
-0.8816 |
-1.2788 |
|
-0.5789 |
1.3069 |
-0.8816 |
| H5 |
1.4148 |
0.7166 |
0.0000 |
|
0.9013 |
1.0906 |
0.7166 |
| H6 |
1.5713 |
-1.4619 |
1.3282 |
|
2.0248 |
0.3651 |
-1.4619 |
| H7 |
1.5713 |
-1.4619 |
-1.3282 |
|
-0.0228 |
2.0573 |
-1.4619 |
| H8 |
0.5740 |
-0.2404 |
2.1633 |
|
2.0332 |
-0.9356 |
-0.2404 |
| H9 |
0.5740 |
-0.2404 |
-2.1633 |
|
-1.3018 |
1.8206 |
-0.2404 |
| H10 |
-0.2101 |
-1.5741 |
1.2760 |
|
0.8498 |
-0.9748 |
-1.5741 |
| H11 |
-0.2101 |
-1.5741 |
-1.2760 |
|
-1.1174 |
0.6510 |
-1.5741 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9266 |
2.7851 |
2.7851 |
2.4166 |
3.7800 |
3.7800 |
2.9350 |
2.9350 |
2.9619 |
2.9619 |
| C2 |
1.9266 |
|
1.5252 |
1.5252 |
1.0913 |
2.1508 |
2.1508 |
2.1725 |
2.1725 |
2.1610 |
2.1610 |
| C3 |
2.7851 |
1.5252 |
| 2.5577 |
2.1892 |
1.0995 |
2.8290 |
1.0943 |
3.5019 |
1.0953 |
2.7798 |
| C4 |
2.7851 |
1.5252 |
2.5577 |
| 2.1892 |
2.8290 |
1.0995 |
3.5019 |
1.0943 |
2.7798 |
1.0953 |
| H5 |
2.4166 |
1.0913 |
2.1892 |
2.1892 |
| 2.5562 |
2.5562 |
2.5105 |
2.5105 |
3.0848 |
3.0848 |
| H6 |
3.7800 |
2.1508 |
1.0995 |
2.8290 |
2.5562 |
| 2.6564 |
1.7843 |
3.8310 |
1.7856 |
3.1572 |
| H7 |
3.7800 |
2.1508 |
2.8290 |
1.0995 |
2.5562 |
2.6564 |
| 3.8310 |
1.7843 |
3.1572 |
1.7856 |
| H8 |
2.9350 |
2.1725 |
1.0943 |
3.5019 |
2.5105 |
1.7843 |
3.8310 |
| 4.3265 |
1.7834 |
3.7712 |
| H9 |
2.9350 |
2.1725 |
3.5019 |
1.0943 |
2.5105 |
3.8310 |
1.7843 |
4.3265 |
| 3.7712 |
1.7834 |
| H10 |
2.9619 |
2.1610 |
1.0953 |
2.7798 |
3.0848 |
1.7856 |
3.1572 |
1.7834 |
3.7712 |
| 2.5521 |
| H11 |
2.9619 |
2.1610 |
2.7798 |
1.0953 |
3.0848 |
3.1572 |
1.7856 |
3.7712 |
1.7834 |
2.5521 |
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Maximum atom distance is 4.3265Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
107.004 |
|
Cl1 |
C2 |
C4 |
107.004 |
|
C3 |
C2 |
C4 |
113.958 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.620 |
|
C2 |
C3 |
H6 |
108.977 |
|
C2 |
C3 |
H8 |
110.997 |
|
C2 |
C3 |
H10 |
110.020 |
|
C2 |
C4 |
H7 |
108.977 |
|
C2 |
C4 |
H9 |
110.997 |
|
C2 |
C4 |
H11 |
110.020 |
|
C3 |
C2 |
H5 |
112.523 |
|
C4 |
C2 |
H5 |
112.523 |
|
H6 |
C3 |
H8 |
108.845 |
|
H6 |
C3 |
H10 |
108.890 |
|
H7 |
C4 |
H9 |
108.845 |
|
H7 |
C4 |
H11 |
108.890 |
|
H8 |
C3 |
H10 |
109.074 |
|
H9 |
C4 |
H11 |
109.074 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.