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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
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8988 |
1.0285 |
0.0000 |
|
1.3651 |
0.0000 |
-0.0447 |
| C2 |
0.5756 |
-0.0753 |
0.0000 |
|
-0.4227 |
0.0000 |
0.3979 |
| C3 |
0.5756 |
-0.9086 |
1.2746 |
|
-1.0678 |
1.2746 |
-0.1296 |
| C4 |
0.5756 |
-0.9086 |
-1.2746 |
|
-1.0678 |
-1.2746 |
-0.1296 |
| H5 |
1.4210 |
0.6175 |
0.0000 |
|
-0.4215 |
0.0000 |
1.4909 |
| H6 |
1.4799 |
-1.5297 |
1.3025 |
|
-2.1210 |
1.3025 |
0.1773 |
| H7 |
1.4799 |
-1.5297 |
-1.3025 |
|
-2.1210 |
-1.3025 |
0.1773 |
| H8 |
0.5657 |
-0.2742 |
2.1652 |
|
-0.5704 |
2.1652 |
0.2644 |
| H9 |
0.5657 |
-0.2742 |
-2.1652 |
|
-0.5704 |
-2.1652 |
0.2644 |
| H10 |
-0.2970 |
-1.5691 |
1.3090 |
|
-1.0267 |
1.3090 |
-1.2231 |
| H11 |
-0.2970 |
-1.5691 |
-1.3090 |
|
-1.0267 |
-1.3090 |
-1.2231 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8418 |
2.7479 |
2.7479 |
2.3559 |
3.7281 |
3.7281 |
2.9206 |
2.9206 |
2.9703 |
2.9703 |
| C2 |
1.8418 |
|
1.5228 |
1.5228 |
1.0930 |
2.1516 |
2.1516 |
2.1743 |
2.1743 |
2.1694 |
2.1694 |
| C3 |
2.7479 |
1.5228 |
| 2.5493 |
2.1606 |
1.0974 |
2.8009 |
1.0935 |
3.4979 |
1.0949 |
2.8059 |
| C4 |
2.7479 |
1.5228 |
2.5493 |
| 2.1606 |
2.8009 |
1.0974 |
3.4979 |
1.0935 |
2.8059 |
1.0949 |
| H5 |
2.3559 |
1.0930 |
2.1606 |
2.1606 |
| 2.5120 |
2.5120 |
2.4929 |
2.4929 |
3.0734 |
3.0734 |
| H6 |
3.7281 |
2.1516 |
1.0974 |
2.8009 |
2.5120 |
| 2.6050 |
1.7766 |
3.7996 |
1.7773 |
3.1589 |
| H7 |
3.7281 |
2.1516 |
2.8009 |
1.0974 |
2.5120 |
2.6050 |
| 3.7996 |
1.7766 |
3.1589 |
1.7773 |
| H8 |
2.9206 |
2.1743 |
1.0935 |
3.4979 |
2.4929 |
1.7766 |
3.7996 |
| 4.3304 |
1.7759 |
3.8067 |
| H9 |
2.9206 |
2.1743 |
3.4979 |
1.0935 |
2.4929 |
3.7996 |
1.7766 |
4.3304 |
| 3.8067 |
1.7759 |
| H10 |
2.9703 |
2.1694 |
1.0949 |
2.8059 |
3.0734 |
1.7773 |
3.1589 |
1.7759 |
3.8067 |
| 2.6181 |
| H11 |
2.9703 |
2.1694 |
2.8059 |
1.0949 |
3.0734 |
3.1589 |
1.7773 |
3.8067 |
1.7759 |
2.6181 |
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Maximum atom distance is 4.3304Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.143 |
|
Cl1 |
C2 |
C4 |
109.143 |
|
C3 |
C2 |
C4 |
113.651 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.832 |
|
C2 |
C3 |
H6 |
109.325 |
|
C2 |
C3 |
H8 |
111.361 |
|
C2 |
C3 |
H10 |
110.878 |
|
C2 |
C4 |
H7 |
109.325 |
|
C2 |
C4 |
H9 |
111.361 |
|
C2 |
C4 |
H11 |
110.878 |
|
C3 |
C2 |
H5 |
110.294 |
|
C4 |
C2 |
H5 |
110.294 |
|
H6 |
C3 |
H8 |
108.366 |
|
H6 |
C3 |
H10 |
108.333 |
|
H7 |
C4 |
H9 |
108.366 |
|
H7 |
C4 |
H11 |
108.333 |
|
H8 |
C3 |
H10 |
108.493 |
|
H9 |
C4 |
H11 |
108.493 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.