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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
B3LYP/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6110 |
0.0000 |
|
0.0674 |
-0.6072 |
0.0000 |
| C2 |
0.9664 |
-0.5737 |
0.0000 |
|
-1.0238 |
0.4635 |
0.0000 |
| C3 |
2.4351 |
-0.0876 |
0.0000 |
|
-2.4299 |
-0.1817 |
0.0000 |
| Cl4 |
-1.7986 |
0.0087 |
0.0000 |
|
1.7886 |
0.1898 |
0.0000 |
| H5 |
0.0900 |
1.2276 |
0.8970 |
|
0.0460 |
-1.2301 |
0.8970 |
| H6 |
0.0900 |
1.2276 |
-0.8970 |
|
0.0460 |
-1.2301 |
-0.8970 |
| H7 |
0.7775 |
-1.1976 |
-0.8826 |
|
-0.9050 |
1.1045 |
-0.8826 |
| H8 |
0.7775 |
-1.1976 |
0.8826 |
|
-0.9050 |
1.1045 |
0.8826 |
| H9 |
3.1202 |
-0.9442 |
0.0000 |
|
-3.2054 |
0.5941 |
0.0000 |
| H10 |
2.6561 |
0.5190 |
-0.8885 |
|
-2.5826 |
-0.8090 |
-0.8885 |
| H11 |
2.6561 |
0.5190 |
0.8885 |
|
-2.5826 |
-0.8090 |
0.8885 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5288 |
2.5333 |
1.8967 |
1.0922 |
1.0922 |
2.1574 |
2.1574 |
3.4863 |
2.8023 |
2.8023 |
| C2 |
1.5288 |
|
1.5471 |
2.8256 |
2.1948 |
2.1948 |
1.0972 |
1.0972 |
2.1855 |
2.1997 |
2.1997 |
| C3 |
2.5333 |
1.5471 |
| 4.2348 |
2.8344 |
2.8344 |
2.1814 |
2.1814 |
1.0969 |
1.0983 |
1.0983 |
| Cl4 |
1.8967 |
2.8256 |
4.2348 |
| 2.4201 |
2.4201 |
2.9784 |
2.9784 |
5.0103 |
4.5710 |
4.5710 |
| H5 |
1.0922 |
2.1948 |
2.8344 |
2.4201 |
| 1.7939 |
3.0857 |
2.5209 |
3.8346 |
3.2055 |
2.6622 |
| H6 |
1.0922 |
2.1948 |
2.8344 |
2.4201 |
1.7939 |
| 2.5209 |
3.0857 |
3.8346 |
2.6622 |
3.2055 |
| H7 |
2.1574 |
1.0972 |
2.1814 |
2.9784 |
3.0857 |
2.5209 |
| 1.7651 |
2.5162 |
2.5448 |
3.1004 |
| H8 |
2.1574 |
1.0972 |
2.1814 |
2.9784 |
2.5209 |
3.0857 |
1.7651 |
| 2.5162 |
3.1004 |
2.5448 |
| H9 |
3.4863 |
2.1855 |
1.0969 |
5.0103 |
3.8346 |
3.8346 |
2.5162 |
2.5162 |
| 1.7737 |
1.7737 |
| H10 |
2.8023 |
2.1997 |
1.0983 |
4.5710 |
3.2055 |
2.6622 |
2.5448 |
3.1004 |
1.7737 |
| 1.7770 |
| H11 |
2.8023 |
2.1997 |
1.0983 |
4.5710 |
2.6622 |
3.2055 |
3.1004 |
2.5448 |
1.7737 |
1.7770 |
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Maximum atom distance is 5.0103Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
110.895 |
|
C2 |
C1 |
Cl4 |
110.693 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.382 |
|
C1 |
C2 |
H8 |
109.382 |
|
C2 |
C1 |
H5 |
112.670 |
|
C2 |
C1 |
H6 |
112.670 |
|
C2 |
C3 |
H9 |
110.343 |
|
C2 |
C3 |
H10 |
111.382 |
|
C2 |
C3 |
H11 |
111.382 |
|
C3 |
C2 |
H7 |
110.000 |
|
C3 |
C2 |
H8 |
110.000 |
|
Cl4 |
C1 |
H5 |
104.916 |
|
Cl4 |
C1 |
H6 |
104.916 |
|
H5 |
C1 |
H6 |
110.417 |
|
H7 |
C2 |
H8 |
107.098 |
|
H9 |
C3 |
H10 |
107.797 |
|
H9 |
C3 |
H11 |
107.797 |
|
H10 |
C3 |
H11 |
107.990 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.