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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 |
0.4326 |
0.5711 |
0.0000 |
|
0.6640 |
0.0000 |
0.2690 |
| C2 |
-0.3081 |
0.2756 |
1.3001 |
|
0.1859 |
1.3001 |
-0.3692 |
| C3 |
-0.3081 |
0.2756 |
-1.3001 |
|
0.1859 |
-1.3001 |
-0.3692 |
| Cl4 |
0.7349 |
2.3594 |
0.0000 |
|
2.4694 |
0.0000 |
0.0952 |
| Cl5 |
-0.3081 |
-1.4619 |
-1.7352 |
|
-1.4917 |
-1.7352 |
0.0832 |
| Cl6 |
-0.3081 |
-1.4619 |
1.7352 |
|
-1.4917 |
1.7352 |
0.0832 |
| H7 |
1.4055 |
0.1098 |
0.0000 |
|
0.4719 |
0.0000 |
1.3284 |
| H8 |
0.1752 |
0.7820 |
-2.1160 |
|
0.8007 |
-2.1160 |
-0.0344 |
| H9 |
0.1752 |
0.7820 |
2.1160 |
|
0.8007 |
2.1160 |
-0.0344 |
| H10 |
-1.3363 |
0.5940 |
-1.2434 |
|
0.2256 |
-1.2434 |
-1.4449 |
| H11 |
-1.3363 |
0.5940 |
1.2434 |
|
0.2256 |
1.2434 |
-1.4449 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
Cl5 |
Cl6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5252 |
1.5252 |
1.8137 |
2.7735 |
2.7735 |
1.0767 |
2.1420 |
2.1420 |
2.1623 |
2.1623 |
| C2 |
1.5252 |
| 2.6003 |
2.6684 |
3.4974 |
1.7911 |
2.1573 |
3.4871 |
1.0750 |
2.7619 |
1.0779 |
| C3 |
1.5252 |
2.6003 |
| 2.6684 |
1.7911 |
3.4974 |
2.1573 |
1.0750 |
3.4871 |
1.0779 |
2.7619 |
| Cl4 |
1.8137 |
2.6684 |
2.6684 |
| 4.3245 |
4.3245 |
2.3475 |
2.6979 |
2.6979 |
2.9921 |
2.9921 |
| Cl5 |
2.7735 |
3.4974 |
1.7911 |
4.3245 |
| 3.4703 |
2.9013 |
2.3268 |
4.4833 |
2.3507 |
3.7624 |
| Cl6 |
2.7735 |
1.7911 |
3.4974 |
4.3245 |
3.4703 |
| 2.9013 |
4.4833 |
2.3268 |
3.7624 |
2.3507 |
| H7 |
1.0767 |
2.1573 |
2.1573 |
2.3475 |
2.9013 |
2.9013 |
| 2.5383 |
2.5383 |
3.0493 |
3.0493 |
| H8 |
2.1420 |
3.4871 |
1.0750 |
2.6979 |
2.3268 |
4.4833 |
2.5383 |
| 4.2319 |
1.7554 |
3.6886 |
| H9 |
2.1420 |
1.0750 |
3.4871 |
2.6979 |
4.4833 |
2.3268 |
2.5383 |
4.2319 |
| 3.6886 |
1.7554 |
| H10 |
2.1623 |
2.7619 |
1.0779 |
2.9921 |
2.3507 |
3.7624 |
3.0493 |
1.7554 |
3.6886 |
| 2.4868 |
| H11 |
2.1623 |
1.0779 |
2.7619 |
2.9921 |
3.7624 |
2.3507 |
3.0493 |
3.6886 |
1.7554 |
2.4868 |
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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 |
113.266 |
|
C1 |
C3 |
Cl5 |
113.266 |
|
C2 |
C1 |
C3 |
116.955 |
|
C2 |
C1 |
Cl4 |
105.783 |
|
C3 |
C1 |
Cl4 |
105.783 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.713 |
|
C1 |
C2 |
H11 |
111.170 |
|
C1 |
C3 |
H8 |
109.713 |
|
C1 |
C3 |
H10 |
111.170 |
|
C2 |
C1 |
H7 |
110.840 |
|
C3 |
C1 |
H7 |
110.840 |
|
Cl4 |
C1 |
H7 |
105.775 |
|
Cl5 |
C3 |
H8 |
105.825 |
|
Cl5 |
C3 |
H10 |
107.417 |
|
Cl6 |
C2 |
H9 |
105.825 |
|
Cl6 |
C2 |
H11 |
107.417 |
|
H8 |
C3 |
H10 |
109.247 |
|
H9 |
C2 |
H11 |
109.247 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.