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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 CH2ClCH2CH3 (Propane, 1-chloro-)
1A' anti
1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5840 |
0.0000 |
|
0.0583 |
-0.5811 |
0.0000 |
| C2 |
0.8929 |
-0.6422 |
0.0000 |
|
-0.9525 |
0.5498 |
0.0000 |
| C3 |
2.3670 |
-0.2496 |
0.0000 |
|
-2.3800 |
0.0120 |
0.0000 |
| Cl4 |
-1.7333 |
0.1418 |
0.0000 |
|
1.7388 |
0.0320 |
0.0000 |
| H5 |
0.1687 |
1.1952 |
0.8825 |
|
-0.0485 |
-1.2061 |
0.8825 |
| H6 |
0.1687 |
1.1952 |
-0.8825 |
|
-0.0485 |
-1.2061 |
-0.8825 |
| H7 |
0.6647 |
-1.2503 |
-0.8757 |
|
-0.7862 |
1.1776 |
-0.8757 |
| H8 |
0.6647 |
-1.2503 |
0.8757 |
|
-0.7862 |
1.1776 |
0.8757 |
| H9 |
3.0012 |
-1.1352 |
0.0000 |
|
-3.0996 |
0.8298 |
0.0000 |
| H10 |
2.6193 |
0.3405 |
-0.8818 |
|
-2.5722 |
-0.6004 |
-0.8818 |
| H11 |
2.6193 |
0.3405 |
0.8818 |
|
-2.5722 |
-0.6004 |
0.8818 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5168 |
2.5095 |
1.7888 |
1.0867 |
1.0867 |
2.1385 |
2.1385 |
3.4588 |
2.7745 |
2.7745 |
| C2 |
1.5168 |
|
1.5255 |
2.7407 |
2.1632 |
2.1632 |
1.0903 |
1.0903 |
2.1652 |
2.1734 |
2.1734 |
| C3 |
2.5095 |
1.5255 |
| 4.1189 |
2.7746 |
2.7746 |
2.1601 |
2.1601 |
1.0893 |
1.0906 |
1.0906 |
| Cl4 |
1.7888 |
2.7407 |
4.1189 |
| 2.3465 |
2.3465 |
2.9077 |
2.9077 |
4.9037 |
4.4454 |
4.4454 |
| H5 |
1.0867 |
2.1632 |
2.7746 |
2.3465 |
| 1.7650 |
3.0525 |
2.4953 |
3.7726 |
3.1383 |
2.5954 |
| H6 |
1.0867 |
2.1632 |
2.7746 |
2.3465 |
1.7650 |
| 2.4953 |
3.0525 |
3.7726 |
2.5954 |
3.1383 |
| H7 |
2.1385 |
1.0903 |
2.1601 |
2.9077 |
3.0525 |
2.4953 |
| 1.7515 |
2.4980 |
2.5201 |
3.0725 |
| H8 |
2.1385 |
1.0903 |
2.1601 |
2.9077 |
2.4953 |
3.0525 |
1.7515 |
| 2.4980 |
3.0725 |
2.5201 |
| H9 |
3.4588 |
2.1652 |
1.0893 |
4.9037 |
3.7726 |
3.7726 |
2.4980 |
2.4980 |
| 1.7610 |
1.7610 |
| H10 |
2.7745 |
2.1734 |
1.0906 |
4.4454 |
3.1383 |
2.5954 |
2.5201 |
3.0725 |
1.7610 |
| 1.7636 |
| H11 |
2.7745 |
2.1734 |
1.0906 |
4.4454 |
2.5954 |
3.1383 |
3.0725 |
2.5201 |
1.7610 |
1.7636 |
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Maximum atom distance is 4.9037Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.147 |
|
C2 |
C1 |
Cl4 |
111.748 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.126 |
|
C1 |
C2 |
H8 |
109.126 |
|
C2 |
C1 |
H5 |
111.303 |
|
C2 |
C1 |
H6 |
111.303 |
|
C2 |
C3 |
H9 |
110.699 |
|
C2 |
C3 |
H10 |
111.273 |
|
C2 |
C3 |
H11 |
111.273 |
|
C3 |
C2 |
H7 |
110.230 |
|
C3 |
C2 |
H8 |
110.230 |
|
Cl4 |
C1 |
H5 |
106.827 |
|
Cl4 |
C1 |
H6 |
106.827 |
|
H5 |
C1 |
H6 |
108.606 |
|
H7 |
C2 |
H8 |
106.876 |
|
H9 |
C3 |
H10 |
107.767 |
|
H9 |
C3 |
H11 |
107.767 |
|
H10 |
C3 |
H11 |
107.906 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.