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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
MP2/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9572 |
1.0337 |
0.0000 |
|
1.4082 |
0.0000 |
-0.0440 |
| C2 |
0.6166 |
-0.0738 |
0.0000 |
|
-0.4602 |
0.0000 |
0.4169 |
| C3 |
0.6166 |
-0.9171 |
1.2968 |
|
-1.0966 |
1.2968 |
-0.1364 |
| C4 |
0.6166 |
-0.9171 |
-1.2968 |
|
-1.0966 |
-1.2968 |
-0.1364 |
| H5 |
1.4407 |
0.6564 |
0.0000 |
|
-0.4500 |
0.0000 |
1.5179 |
| H6 |
1.5371 |
-1.5303 |
1.3334 |
|
-2.1633 |
1.3334 |
0.1558 |
| H7 |
1.5371 |
-1.5303 |
-1.3334 |
|
-2.1633 |
-1.3334 |
0.1558 |
| H8 |
0.5874 |
-0.2709 |
2.1898 |
|
-0.5899 |
2.1898 |
0.2655 |
| H9 |
0.5874 |
-0.2709 |
-2.1898 |
|
-0.5899 |
-2.1898 |
0.2655 |
| H10 |
-0.2579 |
-1.5901 |
1.3200 |
|
-1.0307 |
1.3200 |
-1.2379 |
| H11 |
-0.2579 |
-1.5901 |
-1.3200 |
|
-1.0307 |
-1.3200 |
-1.2379 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9244 |
2.8221 |
2.8221 |
2.4274 |
3.8175 |
3.8175 |
2.9805 |
2.9805 |
3.0192 |
3.0192 |
| C2 |
1.9244 |
|
1.5469 |
1.5469 |
1.1011 |
2.1787 |
2.1787 |
2.1989 |
2.1989 |
2.1923 |
2.1923 |
| C3 |
2.8221 |
1.5469 |
| 2.5936 |
2.1992 |
1.1067 |
2.8532 |
1.1026 |
3.5461 |
1.1037 |
2.8399 |
| C4 |
2.8221 |
1.5469 |
2.5936 |
| 2.1992 |
2.8532 |
1.1067 |
3.5461 |
1.1026 |
2.8399 |
1.1037 |
| H5 |
2.4274 |
1.1011 |
2.1992 |
2.1992 |
| 2.5629 |
2.5629 |
2.5265 |
2.5265 |
3.1103 |
3.1103 |
| H6 |
3.8175 |
2.1787 |
1.1067 |
2.8532 |
2.5629 |
| 2.6667 |
1.7948 |
3.8601 |
1.7960 |
3.2040 |
| H7 |
3.8175 |
2.1787 |
2.8532 |
1.1067 |
2.5629 |
2.6667 |
| 3.8601 |
1.7948 |
3.2040 |
1.7960 |
| H8 |
2.9805 |
2.1989 |
1.1026 |
3.5461 |
2.5265 |
1.7948 |
3.8601 |
| 4.3796 |
1.7920 |
3.8436 |
| H9 |
2.9805 |
2.1989 |
3.5461 |
1.1026 |
2.5265 |
3.8601 |
1.7948 |
4.3796 |
| 3.8436 |
1.7920 |
| H10 |
3.0192 |
2.1923 |
1.1037 |
2.8399 |
3.1103 |
1.7960 |
3.2040 |
1.7920 |
3.8436 |
| 2.6399 |
| H11 |
3.0192 |
2.1923 |
2.8399 |
1.1037 |
3.1103 |
3.2040 |
1.7960 |
3.8436 |
1.7920 |
2.6399 |
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Maximum atom distance is 4.3796Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.285 |
|
Cl1 |
C2 |
C4 |
108.285 |
|
C3 |
C2 |
C4 |
113.929 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.183 |
|
C2 |
C3 |
H6 |
109.256 |
|
C2 |
C3 |
H8 |
111.071 |
|
C2 |
C3 |
H10 |
110.490 |
|
C2 |
C4 |
H7 |
109.256 |
|
C2 |
C4 |
H9 |
111.071 |
|
C2 |
C4 |
H11 |
110.490 |
|
C3 |
C2 |
H5 |
111.193 |
|
C4 |
C2 |
H5 |
111.193 |
|
H6 |
C3 |
H8 |
108.660 |
|
H6 |
C3 |
H10 |
108.688 |
|
H7 |
C4 |
H9 |
108.660 |
|
H7 |
C4 |
H11 |
108.688 |
|
H8 |
C3 |
H10 |
108.623 |
|
H9 |
C4 |
H11 |
108.623 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.