|
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 CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
CCD/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9488 |
1.0356 |
0.0000 |
|
-0.6074 |
-0.7289 |
1.0356 |
| C2 |
0.6108 |
-0.0819 |
0.0000 |
|
0.3910 |
0.4692 |
-0.0819 |
| C3 |
0.6108 |
-0.9154 |
1.2875 |
|
1.3801 |
-0.3551 |
-0.9154 |
| C4 |
0.6108 |
-0.9154 |
-1.2875 |
|
-0.5981 |
1.2935 |
-0.9154 |
| H5 |
1.4315 |
0.6468 |
0.0000 |
|
0.9165 |
1.0997 |
0.6468 |
| H6 |
1.5289 |
-1.5276 |
1.3225 |
|
1.9947 |
0.3279 |
-1.5276 |
| H7 |
1.5289 |
-1.5276 |
-1.3225 |
|
-0.0371 |
2.0212 |
-1.5276 |
| H8 |
0.5841 |
-0.2718 |
2.1791 |
|
2.0479 |
-0.9464 |
-0.2718 |
| H9 |
0.5841 |
-0.2718 |
-2.1791 |
|
-1.3001 |
1.8438 |
-0.2718 |
| H10 |
-0.2608 |
-1.5881 |
1.3143 |
|
0.8427 |
-1.0418 |
-1.5881 |
| H11 |
-0.2608 |
-1.5881 |
-1.3143 |
|
-1.1766 |
0.6411 |
-1.5881 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9186 |
2.8100 |
2.8100 |
2.4119 |
3.8023 |
3.8023 |
2.9677 |
2.9677 |
3.0140 |
3.0140 |
| C2 |
1.9186 |
|
1.5338 |
1.5338 |
1.0976 |
2.1638 |
2.1638 |
2.1875 |
2.1875 |
2.1807 |
2.1807 |
| C3 |
2.8100 |
1.5338 |
| 2.5751 |
2.1844 |
1.1041 |
2.8337 |
1.0999 |
3.5260 |
1.1013 |
2.8252 |
| C4 |
2.8100 |
1.5338 |
2.5751 |
| 2.1844 |
2.8337 |
1.1041 |
3.5260 |
1.0999 |
2.8252 |
1.1013 |
| H5 |
2.4119 |
1.0976 |
2.1844 |
2.1844 |
| 2.5468 |
2.5468 |
2.5121 |
2.5121 |
3.0961 |
3.0961 |
| H6 |
3.8023 |
2.1638 |
1.1041 |
2.8337 |
2.5468 |
| 2.6449 |
1.7898 |
3.8380 |
1.7907 |
3.1873 |
| H7 |
3.8023 |
2.1638 |
2.8337 |
1.1041 |
2.5468 |
2.6449 |
| 3.8380 |
1.7898 |
3.1873 |
1.7907 |
| H8 |
2.9677 |
2.1875 |
1.0999 |
3.5260 |
2.5121 |
1.7898 |
3.8380 |
| 4.3582 |
1.7873 |
3.8276 |
| H9 |
2.9677 |
2.1875 |
3.5260 |
1.0999 |
2.5121 |
3.8380 |
1.7898 |
4.3582 |
| 3.8276 |
1.7873 |
| H10 |
3.0140 |
2.1807 |
1.1013 |
2.8252 |
3.0961 |
1.7907 |
3.1873 |
1.7873 |
3.8276 |
| 2.6286 |
| H11 |
3.0140 |
2.1807 |
2.8252 |
1.1013 |
3.0961 |
3.1873 |
1.7907 |
3.8276 |
1.7873 |
2.6286 |
|
Maximum atom distance is 4.3582Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.452 |
|
Cl1 |
C2 |
C4 |
108.452 |
|
C3 |
C2 |
C4 |
114.167 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.080 |
|
C2 |
C3 |
H6 |
109.141 |
|
C2 |
C3 |
H8 |
111.254 |
|
C2 |
C3 |
H10 |
110.630 |
|
C2 |
C4 |
H7 |
109.141 |
|
C2 |
C4 |
H9 |
111.254 |
|
C2 |
C4 |
H11 |
110.630 |
|
C3 |
C2 |
H5 |
111.148 |
|
C4 |
C2 |
H5 |
111.148 |
|
H6 |
C3 |
H8 |
108.600 |
|
H6 |
C3 |
H10 |
108.580 |
|
H7 |
C4 |
H9 |
108.600 |
|
H7 |
C4 |
H11 |
108.580 |
|
H8 |
C3 |
H10 |
108.574 |
|
H9 |
C4 |
H11 |
108.574 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.