|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2ClCH2CH3 (Propane, 1-chloro-)
1A' anti
1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N
CCD/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5847 |
0.0000 |
|
0.0785 |
-0.5794 |
0.0000 |
| C2 |
0.8944 |
-0.6444 |
0.0000 |
|
-0.9729 |
0.5185 |
0.0000 |
| C3 |
2.3725 |
-0.2523 |
0.0000 |
|
-2.3849 |
-0.0685 |
0.0000 |
| Cl4 |
-1.7373 |
0.1441 |
0.0000 |
|
1.7410 |
0.0905 |
0.0000 |
| H5 |
0.1741 |
1.1945 |
0.8846 |
|
-0.0121 |
-1.2070 |
0.8846 |
| H6 |
0.1741 |
1.1945 |
-0.8846 |
|
-0.0121 |
-1.2070 |
-0.8846 |
| H7 |
0.6666 |
-1.2522 |
-0.8777 |
|
-0.8287 |
1.1513 |
-0.8777 |
| H8 |
0.6666 |
-1.2522 |
0.8777 |
|
-0.8287 |
1.1513 |
0.8777 |
| H9 |
3.0065 |
-1.1390 |
0.0000 |
|
-3.1322 |
0.7251 |
0.0000 |
| H10 |
2.6228 |
0.3384 |
-0.8831 |
|
-2.5536 |
-0.6875 |
-0.8831 |
| H11 |
2.6228 |
0.3384 |
0.8831 |
|
-2.5536 |
-0.6875 |
0.8831 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5201 |
2.5158 |
1.7923 |
1.0884 |
1.0884 |
2.1422 |
2.1422 |
3.4656 |
2.7784 |
2.7784 |
| C2 |
1.5201 |
|
1.5292 |
2.7474 |
2.1640 |
2.1640 |
1.0916 |
1.0916 |
2.1692 |
2.1756 |
2.1756 |
| C3 |
2.5158 |
1.5292 |
| 4.1289 |
2.7765 |
2.7765 |
2.1633 |
2.1633 |
1.0901 |
1.0916 |
1.0916 |
| Cl4 |
1.7923 |
2.7474 |
4.1289 |
| 2.3536 |
2.3536 |
2.9153 |
2.9153 |
4.9143 |
4.4529 |
4.4529 |
| H5 |
1.0884 |
2.1640 |
2.7765 |
2.3536 |
| 1.7692 |
3.0553 |
2.4958 |
3.7750 |
3.1391 |
2.5941 |
| H6 |
1.0884 |
2.1640 |
2.7765 |
2.3536 |
1.7692 |
| 2.4958 |
3.0553 |
3.7750 |
2.5941 |
3.1391 |
| H7 |
2.1422 |
1.0916 |
2.1633 |
2.9153 |
3.0553 |
2.4958 |
| 1.7554 |
2.5017 |
2.5213 |
3.0753 |
| H8 |
2.1422 |
1.0916 |
2.1633 |
2.9153 |
2.4958 |
3.0553 |
1.7554 |
| 2.5017 |
3.0753 |
2.5213 |
| H9 |
3.4656 |
2.1692 |
1.0901 |
4.9143 |
3.7750 |
3.7750 |
2.5017 |
2.5017 |
| 1.7635 |
1.7635 |
| H10 |
2.7784 |
2.1756 |
1.0916 |
4.4529 |
3.1391 |
2.5941 |
2.5213 |
3.0753 |
1.7635 |
| 1.7662 |
| H11 |
2.7784 |
2.1756 |
1.0916 |
4.4529 |
2.5941 |
3.1391 |
3.0753 |
2.5213 |
1.7635 |
1.7662 |
|
Maximum atom distance is 4.9143Å
between atoms Cl4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.186 |
|
C2 |
C1 |
Cl4 |
111.813 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
109.110 |
|
C1 |
C2 |
H8 |
109.110 |
|
C2 |
C1 |
H5 |
111.034 |
|
C2 |
C1 |
H6 |
111.034 |
|
C2 |
C3 |
H9 |
110.709 |
|
C2 |
C3 |
H10 |
111.127 |
|
C2 |
C3 |
H11 |
111.127 |
|
C3 |
C2 |
H7 |
110.149 |
|
C3 |
C2 |
H8 |
110.149 |
|
Cl4 |
C1 |
H5 |
107.022 |
|
Cl4 |
C1 |
H6 |
107.022 |
|
H5 |
C1 |
H6 |
108.728 |
|
H7 |
C2 |
H8 |
107.035 |
|
H9 |
C3 |
H10 |
107.868 |
|
H9 |
C3 |
H11 |
107.868 |
|
H10 |
C3 |
H11 |
108.002 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.