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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8959 |
1.0232 |
0.0000 |
|
-0.5678 |
-0.6929 |
1.0232 |
| C2 |
0.5739 |
-0.0741 |
0.0000 |
|
0.3638 |
0.4439 |
-0.0741 |
| C3 |
0.5739 |
-0.9042 |
1.2718 |
|
1.3475 |
-0.3622 |
-0.9042 |
| C4 |
0.5739 |
-0.9042 |
-1.2718 |
|
-0.6200 |
1.2500 |
-0.9042 |
| H5 |
1.4189 |
0.6263 |
0.0000 |
|
0.8993 |
1.0975 |
0.6263 |
| H6 |
1.4812 |
-1.5271 |
1.3035 |
|
1.9470 |
0.3195 |
-1.5271 |
| H7 |
1.4812 |
-1.5271 |
-1.3035 |
|
-0.0694 |
1.9718 |
-1.5271 |
| H8 |
0.5601 |
-0.2675 |
2.1647 |
|
2.0293 |
-0.9388 |
-0.2675 |
| H9 |
0.5601 |
-0.2675 |
-2.1647 |
|
-1.3193 |
1.8052 |
-0.2675 |
| H10 |
-0.3011 |
-1.5677 |
1.3039 |
|
0.8177 |
-1.0593 |
-1.5677 |
| H11 |
-0.3011 |
-1.5677 |
-1.3039 |
|
-1.1993 |
0.5936 |
-1.5677 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8342 |
2.7372 |
2.7372 |
2.3486 |
3.7220 |
3.7220 |
2.9105 |
2.9105 |
2.9608 |
2.9608 |
| C2 |
1.8342 |
|
1.5187 |
1.5187 |
1.0976 |
2.1525 |
2.1525 |
2.1733 |
2.1733 |
2.1671 |
2.1671 |
| C3 |
2.7372 |
1.5187 |
| 2.5436 |
2.1619 |
1.1010 |
2.8006 |
1.0968 |
3.4950 |
1.0985 |
2.8000 |
| C4 |
2.7372 |
1.5187 |
2.5436 |
| 2.1619 |
2.8006 |
1.1010 |
3.4950 |
1.0968 |
2.8000 |
1.0985 |
| H5 |
2.3486 |
1.0976 |
2.1619 |
2.1619 |
| 2.5179 |
2.5179 |
2.4944 |
2.4944 |
3.0776 |
3.0776 |
| H6 |
3.7220 |
2.1525 |
1.1010 |
2.8006 |
2.5179 |
| 2.6069 |
1.7824 |
3.8030 |
1.7827 |
3.1585 |
| H7 |
3.7220 |
2.1525 |
2.8006 |
1.1010 |
2.5179 |
2.6069 |
| 3.8030 |
1.7824 |
3.1585 |
1.7827 |
| H8 |
2.9105 |
2.1733 |
1.0968 |
3.4950 |
2.4944 |
1.7824 |
3.8030 |
| 4.3293 |
1.7813 |
3.8030 |
| H9 |
2.9105 |
2.1733 |
3.4950 |
1.0968 |
2.4944 |
3.8030 |
1.7824 |
4.3293 |
| 3.8030 |
1.7813 |
| H10 |
2.9608 |
2.1671 |
1.0985 |
2.8000 |
3.0776 |
1.7827 |
3.1585 |
1.7813 |
3.8030 |
| 2.6077 |
| H11 |
2.9608 |
2.1671 |
2.8000 |
1.0985 |
3.0776 |
3.1585 |
1.7827 |
3.8030 |
1.7813 |
2.6077 |
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Maximum atom distance is 4.3293Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.085 |
|
Cl1 |
C2 |
C4 |
109.085 |
|
C3 |
C2 |
C4 |
113.737 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.810 |
|
C2 |
C3 |
H6 |
109.469 |
|
C2 |
C3 |
H8 |
111.372 |
|
C2 |
C3 |
H10 |
110.765 |
|
C2 |
C4 |
H7 |
109.469 |
|
C2 |
C4 |
H9 |
111.372 |
|
C2 |
C4 |
H11 |
110.765 |
|
C3 |
C2 |
H5 |
110.414 |
|
C4 |
C2 |
H5 |
110.414 |
|
H6 |
C3 |
H8 |
108.388 |
|
H6 |
C3 |
H10 |
108.291 |
|
H7 |
C4 |
H9 |
108.388 |
|
H7 |
C4 |
H11 |
108.291 |
|
H8 |
C3 |
H10 |
108.473 |
|
H9 |
C4 |
H11 |
108.473 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.