|
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
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8905 |
1.0237 |
0.0000 |
|
1.3561 |
0.0000 |
-0.0449 |
| C2 |
0.5702 |
-0.0729 |
0.0000 |
|
-0.4164 |
0.0000 |
0.3963 |
| C3 |
0.5702 |
-0.9048 |
1.2712 |
|
-1.0617 |
1.2712 |
-0.1286 |
| C4 |
0.5702 |
-0.9048 |
-1.2712 |
|
-1.0617 |
-1.2712 |
-0.1286 |
| H5 |
1.4201 |
0.6224 |
0.0000 |
|
-0.4132 |
0.0000 |
1.4945 |
| H6 |
1.4758 |
-1.5300 |
1.3015 |
|
-2.1182 |
1.3015 |
0.1795 |
| H7 |
1.4758 |
-1.5300 |
-1.3015 |
|
-2.1182 |
-1.3015 |
0.1795 |
| H8 |
0.5584 |
-0.2690 |
2.1649 |
|
-0.5610 |
2.1649 |
0.2635 |
| H9 |
0.5584 |
-0.2690 |
-2.1649 |
|
-0.5610 |
-2.1649 |
0.2635 |
| H10 |
-0.3067 |
-1.5658 |
1.3031 |
|
-1.0212 |
1.3031 |
-1.2260 |
| H11 |
-0.3067 |
-1.5658 |
-1.3031 |
|
-1.0212 |
-1.3031 |
-1.2260 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8265 |
2.7329 |
2.7329 |
2.3452 |
3.7168 |
3.7168 |
2.9081 |
2.9081 |
2.9571 |
2.9571 |
| C2 |
1.8265 |
|
1.5192 |
1.5192 |
1.0981 |
2.1534 |
2.1534 |
2.1738 |
2.1738 |
2.1670 |
2.1670 |
| C3 |
2.7329 |
1.5192 |
| 2.5425 |
2.1612 |
1.1009 |
2.7982 |
1.0968 |
3.4945 |
1.0986 |
2.7988 |
| C4 |
2.7329 |
1.5192 |
2.5425 |
| 2.1612 |
2.7982 |
1.1009 |
3.4945 |
1.0968 |
2.7988 |
1.0986 |
| H5 |
2.3452 |
1.0981 |
2.1612 |
2.1612 |
| 2.5159 |
2.5159 |
2.4947 |
2.4947 |
3.0771 |
3.0771 |
| H6 |
3.7168 |
2.1534 |
1.1009 |
2.7982 |
2.5159 |
| 2.6029 |
1.7825 |
3.8010 |
1.7829 |
3.1564 |
| H7 |
3.7168 |
2.1534 |
2.7982 |
1.1009 |
2.5159 |
2.6029 |
| 3.8010 |
1.7825 |
3.1564 |
1.7829 |
| H8 |
2.9081 |
2.1738 |
1.0968 |
3.4945 |
2.4947 |
1.7825 |
3.8010 |
| 4.3298 |
1.7813 |
3.8023 |
| H9 |
2.9081 |
2.1738 |
3.4945 |
1.0968 |
2.4947 |
3.8010 |
1.7825 |
4.3298 |
| 3.8023 |
1.7813 |
| H10 |
2.9571 |
2.1670 |
1.0986 |
2.7988 |
3.0771 |
1.7829 |
3.1564 |
1.7813 |
3.8023 |
| 2.6063 |
| H11 |
2.9571 |
2.1670 |
2.7988 |
1.0986 |
3.0771 |
3.1564 |
1.7829 |
3.8023 |
1.7813 |
2.6063 |
|
Maximum atom distance is 4.3298Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.193 |
|
Cl1 |
C2 |
C4 |
109.193 |
|
C3 |
C2 |
C4 |
113.599 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.800 |
|
C2 |
C3 |
H6 |
109.509 |
|
C2 |
C3 |
H8 |
111.365 |
|
C2 |
C3 |
H10 |
110.717 |
|
C2 |
C4 |
H7 |
109.509 |
|
C2 |
C4 |
H9 |
111.365 |
|
C2 |
C4 |
H11 |
110.717 |
|
C3 |
C2 |
H5 |
110.287 |
|
C4 |
C2 |
H5 |
110.287 |
|
H6 |
C3 |
H8 |
108.402 |
|
H6 |
C3 |
H10 |
108.308 |
|
H7 |
C4 |
H9 |
108.402 |
|
H7 |
C4 |
H11 |
108.308 |
|
H8 |
C3 |
H10 |
108.458 |
|
H9 |
C4 |
H11 |
108.458 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.