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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.4356 |
0.5712 |
0.0000 |
|
-0.1105 |
0.4214 |
0.5712 |
| C2 |
-0.3031 |
0.2800 |
1.3008 |
|
1.3352 |
0.0367 |
0.2800 |
| C3 |
-0.3031 |
0.2800 |
-1.3008 |
|
-1.1814 |
-0.6232 |
0.2800 |
| Cl4 |
0.7187 |
2.3894 |
0.0000 |
|
-0.1823 |
0.6952 |
2.3894 |
| Cl5 |
-0.3031 |
-1.4794 |
-1.7251 |
|
-1.5918 |
-0.7308 |
-1.4794 |
| Cl6 |
-0.3031 |
-1.4794 |
1.7251 |
|
1.7456 |
0.1444 |
-1.4794 |
| H7 |
1.4272 |
0.1183 |
0.0000 |
|
-0.3620 |
1.3805 |
0.1183 |
| H8 |
0.1872 |
0.7880 |
-2.1288 |
|
-2.1067 |
-0.3590 |
0.7880 |
| H9 |
0.1872 |
0.7880 |
2.1288 |
|
2.0117 |
0.7210 |
0.7880 |
| H10 |
-1.3445 |
0.5995 |
-1.2394 |
|
-0.8579 |
-1.6149 |
0.5995 |
| H11 |
-1.3445 |
0.5995 |
1.2394 |
|
1.5399 |
-0.9861 |
0.5995 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5240 |
1.5240 |
1.8401 |
2.7797 |
2.7797 |
1.0901 |
2.1542 |
2.1542 |
2.1693 |
2.1693 |
| C2 |
1.5240 |
| 2.6016 |
2.6806 |
3.5003 |
1.8099 |
2.1708 |
3.5016 |
1.0881 |
2.7639 |
1.0910 |
| C3 |
1.5240 |
2.6016 |
| 2.6806 |
1.8099 |
3.5003 |
2.1708 |
1.0881 |
3.5016 |
1.0910 |
2.7639 |
| Cl4 |
1.8401 |
2.6806 |
2.6806 |
| 4.3575 |
4.3575 |
2.3790 |
2.7164 |
2.7164 |
2.9995 |
2.9995 |
| Cl5 |
2.7797 |
3.5003 |
1.8099 |
4.3575 |
| 3.4502 |
2.9194 |
2.3547 |
4.4983 |
2.3753 |
3.7676 |
| Cl6 |
2.7797 |
1.8099 |
3.5003 |
4.3575 |
3.4502 |
| 2.9194 |
4.4983 |
2.3547 |
3.7676 |
2.3753 |
| H7 |
1.0901 |
2.1708 |
2.1708 |
2.3790 |
2.9194 |
2.9194 |
| 2.5531 |
2.5531 |
3.0741 |
3.0741 |
| H8 |
2.1542 |
3.5016 |
1.0881 |
2.7164 |
2.3547 |
4.4983 |
2.5531 |
| 4.2577 |
1.7811 |
3.7050 |
| H9 |
2.1542 |
1.0881 |
3.5016 |
2.7164 |
4.4983 |
2.3547 |
2.5531 |
4.2577 |
| 3.7050 |
1.7811 |
| H10 |
2.1693 |
2.7639 |
1.0910 |
2.9995 |
2.3753 |
3.7676 |
3.0741 |
1.7811 |
3.7050 |
| 2.4789 |
| H11 |
2.1693 |
1.0910 |
2.7639 |
2.9995 |
3.7676 |
2.3753 |
3.0741 |
3.7050 |
1.7811 |
2.4789 |
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Maximum atom distance is 4.4983Å
between atoms Cl5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
Cl6 |
112.693 |
|
C1 |
C3 |
Cl5 |
112.693 |
|
C2 |
C1 |
C3 |
117.199 |
|
C2 |
C1 |
Cl4 |
105.268 |
|
C3 |
C1 |
Cl4 |
105.268 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.995 |
|
C1 |
C2 |
H11 |
111.022 |
|
C1 |
C3 |
H8 |
109.995 |
|
C1 |
C3 |
H10 |
111.022 |
|
C2 |
C1 |
H7 |
111.197 |
|
C3 |
C1 |
H7 |
111.197 |
|
Cl4 |
C1 |
H7 |
105.695 |
|
Cl5 |
C3 |
H8 |
105.986 |
|
Cl5 |
C3 |
H10 |
107.327 |
|
Cl6 |
C2 |
H9 |
105.986 |
|
Cl6 |
C2 |
H11 |
107.327 |
|
H8 |
C3 |
H10 |
109.647 |
|
H9 |
C2 |
H11 |
109.647 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.