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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=FULLultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8954 |
1.0219 |
0.0000 |
|
1.3579 |
0.0000 |
-0.0449 |
| C2 |
0.5735 |
-0.0706 |
0.0000 |
|
-0.4181 |
0.0000 |
0.3988 |
| C3 |
0.5735 |
-0.9043 |
1.2715 |
|
-1.0630 |
1.2715 |
-0.1295 |
| C4 |
0.5735 |
-0.9043 |
-1.2715 |
|
-1.0630 |
-1.2715 |
-0.1295 |
| H5 |
1.4241 |
0.6255 |
0.0000 |
|
-0.4188 |
0.0000 |
1.4980 |
| H6 |
1.4807 |
-1.5296 |
1.3000 |
|
-2.1216 |
1.3000 |
0.1758 |
| H7 |
1.4807 |
-1.5296 |
-1.3000 |
|
-2.1216 |
-1.3000 |
0.1758 |
| H8 |
0.5618 |
-0.2666 |
2.1658 |
|
-0.5623 |
2.1658 |
0.2656 |
| H9 |
0.5618 |
-0.2666 |
-2.1658 |
|
-0.5623 |
-2.1658 |
0.2656 |
| H10 |
-0.3056 |
-1.5650 |
1.3022 |
|
-1.0168 |
1.3022 |
-1.2283 |
| H11 |
-0.3056 |
-1.5650 |
-1.3022 |
|
-1.0168 |
-1.3022 |
-1.2283 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8306 |
2.7358 |
2.7358 |
2.3531 |
3.7210 |
3.7210 |
2.9111 |
2.9111 |
2.9555 |
2.9555 |
| C2 |
1.8306 |
|
1.5204 |
1.5204 |
1.0991 |
2.1544 |
2.1544 |
2.1747 |
2.1747 |
2.1683 |
2.1683 |
| C3 |
2.7358 |
1.5204 |
| 2.5430 |
2.1634 |
1.1021 |
2.7976 |
1.0984 |
3.4960 |
1.1001 |
2.7988 |
| C4 |
2.7358 |
1.5204 |
2.5430 |
| 2.1634 |
2.7976 |
1.1021 |
3.4960 |
1.0984 |
2.7988 |
1.1001 |
| H5 |
2.3531 |
1.0991 |
2.1634 |
2.1634 |
| 2.5174 |
2.5174 |
2.4960 |
2.4960 |
3.0799 |
3.0799 |
| H6 |
3.7210 |
2.1544 |
1.1021 |
2.7976 |
2.5174 |
| 2.6000 |
1.7857 |
3.8015 |
1.7866 |
3.1565 |
| H7 |
3.7210 |
2.1544 |
2.7976 |
1.1021 |
2.5174 |
2.6000 |
| 3.8015 |
1.7857 |
3.1565 |
1.7866 |
| H8 |
2.9111 |
2.1747 |
1.0984 |
3.4960 |
2.4960 |
1.7857 |
3.8015 |
| 4.3316 |
1.7844 |
3.8033 |
| H9 |
2.9111 |
2.1747 |
3.4960 |
1.0984 |
2.4960 |
3.8015 |
1.7857 |
4.3316 |
| 3.8033 |
1.7844 |
| H10 |
2.9555 |
2.1683 |
1.1001 |
2.7988 |
3.0799 |
1.7866 |
3.1565 |
1.7844 |
3.8033 |
| 2.6043 |
| H11 |
2.9555 |
2.1683 |
2.7988 |
1.1001 |
3.0799 |
3.1565 |
1.7866 |
3.8033 |
1.7844 |
2.6043 |
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Maximum atom distance is 4.3316Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.100 |
|
Cl1 |
C2 |
C4 |
109.100 |
|
C3 |
C2 |
C4 |
113.499 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.950 |
|
C2 |
C3 |
H6 |
109.433 |
|
C2 |
C3 |
H8 |
111.259 |
|
C2 |
C3 |
H10 |
110.644 |
|
C2 |
C4 |
H7 |
109.433 |
|
C2 |
C4 |
H9 |
111.259 |
|
C2 |
C4 |
H11 |
110.644 |
|
C3 |
C2 |
H5 |
110.320 |
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C4 |
C2 |
H5 |
110.320 |
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H6 |
C3 |
H8 |
108.485 |
|
H6 |
C3 |
H10 |
108.440 |
|
H7 |
C4 |
H9 |
108.485 |
|
H7 |
C4 |
H11 |
108.440 |
|
H8 |
C3 |
H10 |
108.508 |
|
H9 |
C4 |
H11 |
108.508 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.