|
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
MP2/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9434 |
1.0510 |
0.0000 |
|
1.4116 |
0.0000 |
-0.0451 |
| C2 |
0.6060 |
-0.0786 |
0.0000 |
|
-0.4503 |
0.0000 |
0.4131 |
| C3 |
0.6060 |
-0.9305 |
1.3065 |
|
-1.1021 |
1.3065 |
-0.1355 |
| C4 |
0.6060 |
-0.9305 |
-1.3065 |
|
-1.1021 |
-1.3065 |
-0.1355 |
| H5 |
1.4491 |
0.6410 |
0.0000 |
|
-0.4426 |
0.0000 |
1.5215 |
| H6 |
1.5325 |
-1.5463 |
1.3363 |
|
-2.1699 |
1.3363 |
0.1770 |
| H7 |
1.5325 |
-1.5463 |
-1.3363 |
|
-2.1699 |
-1.3363 |
0.1770 |
| H8 |
0.5809 |
-0.2820 |
2.2053 |
|
-0.5898 |
2.2053 |
0.2629 |
| H9 |
0.5809 |
-0.2820 |
-2.2053 |
|
-0.5898 |
-2.2053 |
0.2629 |
| H10 |
-0.2732 |
-1.6076 |
1.3318 |
|
-1.0541 |
1.3318 |
-1.2442 |
| H11 |
-0.2732 |
-1.6076 |
-1.3318 |
|
-1.0541 |
-1.3318 |
-1.2442 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9174 |
2.8344 |
2.8344 |
2.4274 |
3.8291 |
3.8291 |
2.9939 |
2.9939 |
3.0482 |
3.0482 |
| C2 |
1.9174 |
|
1.5597 |
1.5597 |
1.1085 |
2.1905 |
2.1905 |
2.2148 |
2.2148 |
2.2101 |
2.2101 |
| C3 |
2.8344 |
1.5597 |
| 2.6129 |
2.2107 |
1.1130 |
2.8674 |
1.1086 |
3.5712 |
1.1101 |
2.8621 |
| C4 |
2.8344 |
1.5597 |
2.6129 |
| 2.2107 |
2.8674 |
1.1130 |
3.5712 |
1.1086 |
2.8621 |
1.1101 |
| H5 |
2.4274 |
1.1085 |
2.2107 |
2.2107 |
| 2.5646 |
2.5646 |
2.5434 |
2.5434 |
3.1300 |
3.1300 |
| H6 |
3.8291 |
2.1905 |
1.1130 |
2.8674 |
2.5646 |
| 2.6725 |
1.8054 |
3.8790 |
1.8068 |
3.2222 |
| H7 |
3.8291 |
2.1905 |
2.8674 |
1.1130 |
2.5646 |
2.6725 |
| 3.8790 |
1.8054 |
3.2222 |
1.8068 |
| H8 |
2.9939 |
2.2148 |
1.1086 |
3.5712 |
2.5434 |
1.8054 |
3.8790 |
| 4.4106 |
1.8028 |
3.8727 |
| H9 |
2.9939 |
2.2148 |
3.5712 |
1.1086 |
2.5434 |
3.8790 |
1.8054 |
4.4106 |
| 3.8727 |
1.8028 |
| H10 |
3.0482 |
2.2101 |
1.1101 |
2.8621 |
3.1300 |
1.8068 |
3.2222 |
1.8028 |
3.8727 |
| 2.6635 |
| H11 |
3.0482 |
2.2101 |
2.8621 |
1.1101 |
3.1300 |
3.2222 |
1.8068 |
3.8727 |
1.8028 |
2.6635 |
|
Maximum atom distance is 4.4106Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.771 |
|
Cl1 |
C2 |
C4 |
108.771 |
|
C3 |
C2 |
C4 |
113.786 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.884 |
|
C2 |
C3 |
H6 |
108.945 |
|
C2 |
C3 |
H8 |
111.076 |
|
C2 |
C3 |
H10 |
110.628 |
|
C2 |
C4 |
H7 |
108.945 |
|
C2 |
C4 |
H9 |
111.076 |
|
C2 |
C4 |
H11 |
110.628 |
|
C3 |
C2 |
H5 |
110.768 |
|
C4 |
C2 |
H5 |
110.768 |
|
H6 |
C3 |
H8 |
108.712 |
|
H6 |
C3 |
H10 |
108.736 |
|
H7 |
C4 |
H9 |
108.712 |
|
H7 |
C4 |
H11 |
108.736 |
|
H8 |
C3 |
H10 |
108.692 |
|
H9 |
C4 |
H11 |
108.692 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.