|
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
wB97X-D/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8868 |
1.0255 |
0.0000 |
|
1.3550 |
0.0000 |
-0.0454 |
| C2 |
0.5674 |
-0.0692 |
0.0000 |
|
-0.4104 |
0.0000 |
0.3979 |
| C3 |
0.5674 |
-0.9074 |
1.2684 |
|
-1.0624 |
1.2684 |
-0.1289 |
| C4 |
0.5674 |
-0.9074 |
-1.2684 |
|
-1.0624 |
-1.2684 |
-0.1289 |
| H5 |
1.4209 |
0.6128 |
0.0000 |
|
-0.4163 |
0.0000 |
1.4904 |
| H6 |
1.4682 |
-1.5315 |
1.2892 |
|
-2.1139 |
1.2892 |
0.1796 |
| H7 |
1.4682 |
-1.5315 |
-1.2892 |
|
-2.1139 |
-1.2892 |
0.1796 |
| H8 |
0.5616 |
-0.2773 |
2.1613 |
|
-0.5686 |
2.1613 |
0.2626 |
| H9 |
0.5616 |
-0.2773 |
-2.1613 |
|
-0.5686 |
-2.1613 |
0.2626 |
| H10 |
-0.3084 |
-1.5630 |
1.2985 |
|
-1.0220 |
1.2985 |
-1.2221 |
| H11 |
-0.3084 |
-1.5630 |
-1.2985 |
|
-1.0220 |
-1.2985 |
-1.2221 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8202 |
2.7312 |
2.7312 |
2.3444 |
3.7076 |
3.7076 |
2.9098 |
2.9098 |
2.9532 |
2.9532 |
| C2 |
1.8202 |
|
1.5203 |
1.5203 |
1.0925 |
2.1475 |
2.1475 |
2.1713 |
2.1713 |
2.1644 |
2.1644 |
| C3 |
2.7312 |
1.5203 |
| 2.5368 |
2.1560 |
1.0961 |
2.7825 |
1.0929 |
3.4871 |
1.0944 |
2.7903 |
| C4 |
2.7312 |
1.5203 |
2.5368 |
| 2.1560 |
2.7825 |
1.0961 |
3.4871 |
1.0929 |
2.7903 |
1.0944 |
| H5 |
2.3444 |
1.0925 |
2.1560 |
2.1560 |
| 2.5024 |
2.5024 |
2.4904 |
2.4904 |
3.0677 |
3.0677 |
| H6 |
3.7076 |
2.1475 |
1.0961 |
2.7825 |
2.5024 |
| 2.5784 |
1.7764 |
3.7817 |
1.7769 |
3.1390 |
| H7 |
3.7076 |
2.1475 |
2.7825 |
1.0961 |
2.5024 |
2.5784 |
| 3.7817 |
1.7764 |
3.1390 |
1.7769 |
| H8 |
2.9098 |
2.1713 |
1.0929 |
3.4871 |
2.4904 |
1.7764 |
3.7817 |
| 4.3227 |
1.7761 |
3.7922 |
| H9 |
2.9098 |
2.1713 |
3.4871 |
1.0929 |
2.4904 |
3.7817 |
1.7764 |
4.3227 |
| 3.7922 |
1.7761 |
| H10 |
2.9532 |
2.1644 |
1.0944 |
2.7903 |
3.0677 |
1.7769 |
3.1390 |
1.7761 |
3.7922 |
| 2.5970 |
| H11 |
2.9532 |
2.1644 |
2.7903 |
1.0944 |
3.0677 |
3.1390 |
1.7769 |
3.7922 |
1.7761 |
2.5970 |
|
Maximum atom distance is 4.3227Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.365 |
|
Cl1 |
C2 |
C4 |
109.365 |
|
C3 |
C2 |
C4 |
113.085 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.846 |
|
C2 |
C3 |
H6 |
109.254 |
|
C2 |
C3 |
H8 |
111.334 |
|
C2 |
C3 |
H10 |
110.685 |
|
C2 |
C4 |
H7 |
109.254 |
|
C2 |
C4 |
H9 |
111.334 |
|
C2 |
C4 |
H11 |
110.685 |
|
C3 |
C2 |
H5 |
110.129 |
|
C4 |
C2 |
H5 |
110.129 |
|
H6 |
C3 |
H8 |
108.485 |
|
H6 |
C3 |
H10 |
108.423 |
|
H7 |
C4 |
H9 |
108.485 |
|
H7 |
C4 |
H11 |
108.423 |
|
H8 |
C3 |
H10 |
108.586 |
|
H9 |
C4 |
H11 |
108.586 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.