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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5783 |
0.0000 |
|
0.0798 |
-0.5728 |
0.0000 |
| C2 |
0.8968 |
-0.6533 |
0.0000 |
|
-0.9784 |
0.5233 |
0.0000 |
| C3 |
2.3827 |
-0.2733 |
0.0000 |
|
-2.3977 |
-0.0581 |
0.0000 |
| Cl4 |
-1.7454 |
0.1624 |
0.0000 |
|
1.7511 |
0.0801 |
0.0000 |
| H5 |
0.1813 |
1.1938 |
0.8850 |
|
-0.0148 |
-1.2074 |
0.8850 |
| H6 |
0.1813 |
1.1938 |
-0.8850 |
|
-0.0148 |
-1.2074 |
-0.8850 |
| H7 |
0.6601 |
-1.2662 |
-0.8780 |
|
-0.8286 |
1.1629 |
-0.8780 |
| H8 |
0.6601 |
-1.2662 |
0.8780 |
|
-0.8286 |
1.1629 |
0.8780 |
| H9 |
3.0181 |
-1.1643 |
0.0000 |
|
-3.1499 |
0.7367 |
0.0000 |
| H10 |
2.6464 |
0.3192 |
-0.8838 |
|
-2.5770 |
-0.6814 |
-0.8838 |
| H11 |
2.6464 |
0.3192 |
0.8838 |
|
-2.5770 |
-0.6814 |
0.8838 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5235 |
2.5304 |
1.7942 |
1.0931 |
1.0931 |
2.1468 |
2.1468 |
3.4851 |
2.8021 |
2.8021 |
| C2 |
1.5235 |
|
1.5338 |
2.7652 |
2.1695 |
2.1695 |
1.0966 |
1.0966 |
2.1820 |
2.1881 |
2.1881 |
| C3 |
2.5304 |
1.5338 |
| 4.1510 |
2.7896 |
2.7896 |
2.1735 |
2.1735 |
1.0943 |
1.0962 |
1.0962 |
| Cl4 |
1.7942 |
2.7652 |
4.1510 |
| 2.3578 |
2.3578 |
2.9322 |
2.9322 |
4.9447 |
4.4825 |
4.4825 |
| H5 |
1.0931 |
2.1695 |
2.7896 |
2.3578 |
| 1.7700 |
3.0641 |
2.5061 |
3.7935 |
3.1575 |
2.6156 |
| H6 |
1.0931 |
2.1695 |
2.7896 |
2.3578 |
1.7700 |
| 2.5061 |
3.0641 |
3.7935 |
2.6156 |
3.1575 |
| H7 |
2.1468 |
1.0966 |
2.1735 |
2.9322 |
3.0641 |
2.5061 |
| 1.7559 |
2.5182 |
2.5414 |
3.0923 |
| H8 |
2.1468 |
1.0966 |
2.1735 |
2.9322 |
2.5061 |
3.0641 |
1.7559 |
| 2.5182 |
3.0923 |
2.5414 |
| H9 |
3.4851 |
2.1820 |
1.0943 |
4.9447 |
3.7935 |
3.7935 |
2.5182 |
2.5182 |
| 1.7664 |
1.7664 |
| H10 |
2.8021 |
2.1881 |
1.0962 |
4.4825 |
3.1575 |
2.6156 |
2.5414 |
3.0923 |
1.7664 |
| 1.7676 |
| H11 |
2.8021 |
2.1881 |
1.0962 |
4.4825 |
2.6156 |
3.1575 |
3.0923 |
2.5414 |
1.7664 |
1.7676 |
|
Maximum atom distance is 4.9447Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.717 |
|
C2 |
C1 |
Cl4 |
112.655 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.952 |
|
C1 |
C2 |
H8 |
108.952 |
|
C2 |
C1 |
H5 |
110.946 |
|
C2 |
C1 |
H6 |
110.946 |
|
C2 |
C3 |
H9 |
111.147 |
|
C2 |
C3 |
H10 |
111.524 |
|
C2 |
C3 |
H11 |
111.524 |
|
C3 |
C2 |
H7 |
110.338 |
|
C3 |
C2 |
H8 |
110.338 |
|
Cl4 |
C1 |
H5 |
106.971 |
|
Cl4 |
C1 |
H6 |
106.971 |
|
H5 |
C1 |
H6 |
108.121 |
|
H7 |
C2 |
H8 |
106.384 |
|
H9 |
C3 |
H10 |
107.487 |
|
H9 |
C3 |
H11 |
107.487 |
|
H10 |
C3 |
H11 |
107.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.