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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8861 |
1.0073 |
0.0000 |
|
-0.5645 |
-0.6830 |
1.0073 |
| C2 |
0.5679 |
-0.0559 |
0.0000 |
|
0.3618 |
0.4377 |
-0.0559 |
| C3 |
0.5679 |
-0.8960 |
1.2640 |
|
1.3360 |
-0.3675 |
-0.8960 |
| C4 |
0.5679 |
-0.8960 |
-1.2640 |
|
-0.6125 |
1.2429 |
-0.8960 |
| H5 |
1.4153 |
0.6307 |
0.0000 |
|
0.9016 |
1.0910 |
0.6307 |
| H6 |
1.4657 |
-1.5183 |
1.2879 |
|
1.9265 |
0.3093 |
-1.5183 |
| H7 |
1.4657 |
-1.5183 |
-1.2879 |
|
-0.0590 |
1.9503 |
-1.5183 |
| H8 |
0.5547 |
-0.2681 |
2.1542 |
|
2.0139 |
-0.9448 |
-0.2681 |
| H9 |
0.5547 |
-0.2681 |
-2.1542 |
|
-1.3072 |
1.7999 |
-0.2681 |
| H10 |
-0.3069 |
-1.5474 |
1.2852 |
|
0.7951 |
-1.0553 |
-1.5474 |
| H11 |
-0.3069 |
-1.5474 |
-1.2852 |
|
-1.1862 |
0.5821 |
-1.5474 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8012 |
2.7082 |
2.7082 |
2.3320 |
3.6835 |
3.6835 |
2.8885 |
2.8885 |
2.9178 |
2.9178 |
| C2 |
1.8012 |
|
1.5177 |
1.5177 |
1.0907 |
2.1455 |
2.1455 |
2.1647 |
2.1647 |
2.1544 |
2.1544 |
| C3 |
2.7082 |
1.5177 |
| 2.5279 |
2.1556 |
1.0927 |
2.7759 |
1.0895 |
3.4754 |
1.0909 |
2.7726 |
| C4 |
2.7082 |
1.5177 |
2.5279 |
| 2.1556 |
2.7759 |
1.0927 |
3.4754 |
1.0895 |
2.7726 |
1.0909 |
| H5 |
2.3320 |
1.0907 |
2.1556 |
2.1556 |
| 2.5058 |
2.5058 |
2.4878 |
2.4878 |
3.0597 |
3.0597 |
| H6 |
3.6835 |
2.1455 |
1.0927 |
2.7759 |
2.5058 |
| 2.5758 |
1.7730 |
3.7738 |
1.7729 |
3.1247 |
| H7 |
3.6835 |
2.1455 |
2.7759 |
1.0927 |
2.5058 |
2.5758 |
| 3.7738 |
1.7730 |
3.1247 |
1.7729 |
| H8 |
2.8885 |
2.1647 |
1.0895 |
3.4754 |
2.4878 |
1.7730 |
3.7738 |
| 4.3085 |
1.7704 |
3.7694 |
| H9 |
2.8885 |
2.1647 |
3.4754 |
1.0895 |
2.4878 |
3.7738 |
1.7730 |
4.3085 |
| 3.7694 |
1.7704 |
| H10 |
2.9178 |
2.1544 |
1.0909 |
2.7726 |
3.0597 |
1.7729 |
3.1247 |
1.7704 |
3.7694 |
| 2.5703 |
| H11 |
2.9178 |
2.1544 |
2.7726 |
1.0909 |
3.0597 |
3.1247 |
1.7729 |
3.7694 |
1.7704 |
2.5703 |
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Maximum atom distance is 4.3085Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.070 |
|
Cl1 |
C2 |
C4 |
109.070 |
|
C3 |
C2 |
C4 |
112.781 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.920 |
|
C2 |
C3 |
H6 |
109.480 |
|
C2 |
C3 |
H8 |
111.195 |
|
C2 |
C3 |
H10 |
110.286 |
|
C2 |
C4 |
H7 |
109.480 |
|
C2 |
C4 |
H9 |
111.195 |
|
C2 |
C4 |
H11 |
110.286 |
|
C3 |
C2 |
H5 |
110.393 |
|
C4 |
C2 |
H5 |
110.393 |
|
H6 |
C3 |
H8 |
108.676 |
|
H6 |
C3 |
H10 |
108.570 |
|
H7 |
C4 |
H9 |
108.676 |
|
H7 |
C4 |
H11 |
108.570 |
|
H8 |
C3 |
H10 |
108.576 |
|
H9 |
C4 |
H11 |
108.576 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.