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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8907 |
1.0232 |
0.0000 |
|
1.3558 |
0.0000 |
-0.0451 |
| C2 |
0.5702 |
-0.0696 |
0.0000 |
|
-0.4139 |
0.0000 |
0.3984 |
| C3 |
0.5702 |
-0.9056 |
1.2701 |
|
-1.0623 |
1.2701 |
-0.1293 |
| C4 |
0.5702 |
-0.9056 |
-1.2701 |
|
-1.0623 |
-1.2701 |
-0.1293 |
| H5 |
1.4202 |
0.6148 |
0.0000 |
|
-0.4195 |
0.0000 |
1.4896 |
| H6 |
1.4705 |
-1.5283 |
1.2945 |
|
-2.1136 |
1.2945 |
0.1761 |
| H7 |
1.4705 |
-1.5283 |
-1.2945 |
|
-2.1136 |
-1.2945 |
0.1761 |
| H8 |
0.5623 |
-0.2737 |
2.1600 |
|
-0.5671 |
2.1600 |
0.2634 |
| H9 |
0.5623 |
-0.2737 |
-2.1600 |
|
-0.5671 |
-2.1600 |
0.2634 |
| H10 |
-0.3044 |
-1.5600 |
1.3009 |
|
-1.0179 |
1.3009 |
-1.2207 |
| H11 |
-0.3044 |
-1.5600 |
-1.3009 |
|
-1.0179 |
-1.3009 |
-1.2207 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8244 |
2.7327 |
2.7327 |
2.3467 |
3.7096 |
3.7096 |
2.9083 |
2.9083 |
2.9511 |
2.9511 |
| C2 |
1.8244 |
|
1.5205 |
1.5205 |
1.0913 |
2.1480 |
2.1480 |
2.1696 |
2.1696 |
2.1630 |
2.1630 |
| C3 |
2.7327 |
1.5205 |
| 2.5401 |
2.1557 |
1.0949 |
2.7884 |
1.0915 |
3.4878 |
1.0928 |
2.7934 |
| C4 |
2.7327 |
1.5205 |
2.5401 |
| 2.1557 |
2.7884 |
1.0949 |
3.4878 |
1.0915 |
2.7934 |
1.0928 |
| H5 |
2.3467 |
1.0913 |
2.1557 |
2.1557 |
| 2.5042 |
2.5042 |
2.4882 |
2.4882 |
3.0653 |
3.0653 |
| H6 |
3.7096 |
2.1480 |
1.0949 |
2.7884 |
2.5042 |
| 2.5889 |
1.7743 |
3.7858 |
1.7752 |
3.1444 |
| H7 |
3.7096 |
2.1480 |
2.7884 |
1.0949 |
2.5042 |
2.5889 |
| 3.7858 |
1.7743 |
3.1444 |
1.7752 |
| H8 |
2.9083 |
2.1696 |
1.0915 |
3.4878 |
2.4882 |
1.7743 |
3.7858 |
| 4.3200 |
1.7730 |
3.7926 |
| H9 |
2.9083 |
2.1696 |
3.4878 |
1.0915 |
2.4882 |
3.7858 |
1.7743 |
4.3200 |
| 3.7926 |
1.7730 |
| H10 |
2.9511 |
2.1630 |
1.0928 |
2.7934 |
3.0653 |
1.7752 |
3.1444 |
1.7730 |
3.7926 |
| 2.6019 |
| H11 |
2.9511 |
2.1630 |
2.7934 |
1.0928 |
3.0653 |
3.1444 |
1.7752 |
3.7926 |
1.7730 |
2.6019 |
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Maximum atom distance is 4.3200Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.228 |
|
Cl1 |
C2 |
C4 |
109.228 |
|
C3 |
C2 |
C4 |
113.293 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.886 |
|
C2 |
C3 |
H6 |
109.347 |
|
C2 |
C3 |
H8 |
111.268 |
|
C2 |
C3 |
H10 |
110.661 |
|
C2 |
C4 |
H7 |
109.347 |
|
C2 |
C4 |
H9 |
111.268 |
|
C2 |
C4 |
H11 |
110.661 |
|
C3 |
C2 |
H5 |
110.171 |
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C4 |
C2 |
H5 |
110.171 |
|
H6 |
C3 |
H8 |
108.487 |
|
H6 |
C3 |
H10 |
108.476 |
|
H7 |
C4 |
H9 |
108.487 |
|
H7 |
C4 |
H11 |
108.476 |
|
H8 |
C3 |
H10 |
108.530 |
|
H9 |
C4 |
H11 |
108.530 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.