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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 C3H5Cl3 (Propane, 1,2,3-trichloro-)
1A' CS
1910171554
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 INChIKey=CFXQEHVMCRXUSD-UHFFFAOYSA-N
HF/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4327 |
0.5700 |
0.0000 |
|
0.6632 |
0.0000 |
0.2690 |
| C2 |
-0.3088 |
0.2756 |
1.3002 |
|
0.1855 |
1.3002 |
-0.3700 |
| C3 |
-0.3088 |
0.2756 |
-1.3002 |
|
0.1855 |
-1.3002 |
-0.3700 |
| Cl4 |
0.7367 |
2.3589 |
0.0000 |
|
2.4694 |
0.0000 |
0.0955 |
| Cl5 |
-0.3088 |
-1.4614 |
-1.7350 |
|
-1.4914 |
-1.7350 |
0.0834 |
| Cl6 |
-0.3088 |
-1.4614 |
1.7350 |
|
-1.4914 |
1.7350 |
0.0834 |
| H7 |
1.4060 |
0.1076 |
0.0000 |
|
0.4708 |
0.0000 |
1.3292 |
| H8 |
0.1761 |
0.7830 |
-2.1157 |
|
0.8018 |
-2.1157 |
-0.0344 |
| H9 |
0.1761 |
0.7830 |
2.1157 |
|
0.8018 |
2.1157 |
-0.0344 |
| H10 |
-1.3380 |
0.5937 |
-1.2400 |
|
0.2238 |
-1.2400 |
-1.4465 |
| H11 |
-1.3380 |
0.5937 |
1.2400 |
|
0.2238 |
1.2400 |
-1.4465 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5254 |
1.5254 |
1.8146 |
2.7725 |
2.7725 |
1.0775 |
2.1418 |
2.1418 |
2.1618 |
2.1618 |
| C2 |
1.5254 |
| 2.6003 |
2.6690 |
3.4970 |
1.7906 |
2.1585 |
3.4872 |
1.0759 |
2.7591 |
1.0789 |
| C3 |
1.5254 |
2.6003 |
| 2.6690 |
1.7906 |
3.4970 |
2.1585 |
1.0759 |
3.4872 |
1.0789 |
2.7591 |
| Cl4 |
1.8146 |
2.6690 |
2.6690 |
| 4.3241 |
4.3241 |
2.3487 |
2.6971 |
2.6971 |
2.9930 |
2.9930 |
| Cl5 |
2.7725 |
3.4970 |
1.7906 |
4.3241 |
| 3.4699 |
2.9004 |
2.3275 |
4.4833 |
2.3511 |
3.7594 |
| Cl6 |
2.7725 |
1.7906 |
3.4970 |
4.3241 |
3.4699 |
| 2.9004 |
4.4833 |
2.3275 |
3.7594 |
2.3511 |
| H7 |
1.0775 |
2.1585 |
2.1585 |
2.3487 |
2.9004 |
2.9004 |
| 2.5387 |
2.5387 |
3.0501 |
3.0501 |
| H8 |
2.1418 |
3.4872 |
1.0759 |
2.6971 |
2.3275 |
4.4833 |
2.5387 |
| 4.2314 |
1.7593 |
3.6863 |
| H9 |
2.1418 |
1.0759 |
3.4872 |
2.6971 |
4.4833 |
2.3275 |
2.5387 |
4.2314 |
| 3.6863 |
1.7593 |
| H10 |
2.1618 |
2.7591 |
1.0789 |
2.9930 |
2.3511 |
3.7594 |
3.0501 |
1.7593 |
3.6863 |
| 2.4799 |
| H11 |
2.1618 |
1.0789 |
2.7591 |
2.9930 |
3.7594 |
2.3511 |
3.0501 |
3.6863 |
1.7593 |
2.4799 |
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Maximum atom distance is 4.4833Å
between atoms Cl5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
113.214 |
|
C1 |
C3 |
Cl5 |
113.214 |
|
C2 |
C1 |
C3 |
116.932 |
|
C2 |
C1 |
Cl4 |
105.765 |
|
C3 |
C1 |
Cl4 |
105.765 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.634 |
|
C1 |
C2 |
H11 |
111.054 |
|
C1 |
C3 |
H8 |
109.634 |
|
C1 |
C3 |
H10 |
111.054 |
|
C2 |
C1 |
H7 |
110.870 |
|
C3 |
C1 |
H7 |
110.870 |
|
Cl4 |
C1 |
H7 |
105.769 |
|
Cl5 |
C3 |
H8 |
105.866 |
|
Cl5 |
C3 |
H10 |
107.429 |
|
Cl6 |
C2 |
H9 |
105.866 |
|
Cl6 |
C2 |
H11 |
107.429 |
|
H8 |
C3 |
H10 |
109.461 |
|
H9 |
C2 |
H11 |
109.461 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.