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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9790 |
1.0094 |
0.0000 |
|
-0.6174 |
-0.7598 |
1.0094 |
| C2 |
0.6328 |
-0.0617 |
0.0000 |
|
0.3991 |
0.4911 |
-0.0617 |
| C3 |
0.6328 |
-0.9008 |
1.2867 |
|
1.3976 |
-0.3203 |
-0.9008 |
| C4 |
0.6328 |
-0.9008 |
-1.2867 |
|
-0.5995 |
1.3025 |
-0.9008 |
| H5 |
1.4286 |
0.6878 |
0.0000 |
|
0.9009 |
1.1087 |
0.6878 |
| H6 |
1.5580 |
-1.4966 |
1.3264 |
|
2.0119 |
0.3726 |
-1.4966 |
| H7 |
1.5580 |
-1.4966 |
-1.3264 |
|
-0.0469 |
2.0456 |
-1.4966 |
| H8 |
0.5842 |
-0.2573 |
2.1738 |
|
2.0555 |
-0.9174 |
-0.2573 |
| H9 |
0.5842 |
-0.2573 |
-2.1738 |
|
-1.3186 |
1.8242 |
-0.2573 |
| H10 |
-0.2298 |
-1.5800 |
1.2910 |
|
0.8570 |
-0.9925 |
-1.5800 |
| H11 |
-0.2298 |
-1.5800 |
-1.2910 |
|
-1.1468 |
0.6358 |
-1.5800 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9352 |
2.8111 |
2.8111 |
2.4290 |
3.8047 |
3.8047 |
2.9620 |
2.9620 |
2.9888 |
2.9888 |
| C2 |
1.9352 |
|
1.5361 |
1.5361 |
1.0931 |
2.1620 |
2.1620 |
2.1831 |
2.1831 |
2.1717 |
2.1717 |
| C3 |
2.8111 |
1.5361 |
| 2.5734 |
2.1937 |
1.1011 |
2.8354 |
1.0970 |
3.5201 |
1.0979 |
2.8018 |
| C4 |
2.8111 |
1.5361 |
2.5734 |
| 2.1937 |
2.8354 |
1.1011 |
3.5201 |
1.0970 |
2.8018 |
1.0979 |
| H5 |
2.4290 |
1.0931 |
2.1937 |
2.1937 |
| 2.5589 |
2.5589 |
2.5162 |
2.5162 |
3.0919 |
3.0919 |
| H6 |
3.8047 |
2.1620 |
1.1011 |
2.8354 |
2.5589 |
| 2.6529 |
1.7894 |
3.8387 |
1.7900 |
3.1708 |
| H7 |
3.8047 |
2.1620 |
2.8354 |
1.1011 |
2.5589 |
2.6529 |
| 3.8387 |
1.7894 |
3.1708 |
1.7900 |
| H8 |
2.9620 |
2.1831 |
1.0970 |
3.5201 |
2.5162 |
1.7894 |
3.8387 |
| 4.3476 |
1.7865 |
3.7970 |
| H9 |
2.9620 |
2.1831 |
3.5201 |
1.0970 |
2.5162 |
3.8387 |
1.7894 |
4.3476 |
| 3.7970 |
1.7865 |
| H10 |
2.9888 |
2.1717 |
1.0979 |
2.8018 |
3.0919 |
1.7900 |
3.1708 |
1.7865 |
3.7970 |
| 2.5820 |
| H11 |
2.9888 |
2.1717 |
2.8018 |
1.0979 |
3.0919 |
3.1708 |
1.7900 |
3.7970 |
1.7865 |
2.5820 |
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Maximum atom distance is 4.3476Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
107.597 |
|
Cl1 |
C2 |
C4 |
107.597 |
|
C3 |
C2 |
C4 |
113.778 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.459 |
|
C2 |
C3 |
H6 |
109.014 |
|
C2 |
C3 |
H8 |
110.910 |
|
C2 |
C3 |
H10 |
109.952 |
|
C2 |
C4 |
H7 |
109.014 |
|
C2 |
C4 |
H9 |
110.910 |
|
C2 |
C4 |
H11 |
109.952 |
|
C3 |
C2 |
H5 |
111.995 |
|
C4 |
C2 |
H5 |
111.995 |
|
H6 |
C3 |
H8 |
108.992 |
|
H6 |
C3 |
H10 |
108.981 |
|
H7 |
C4 |
H9 |
108.992 |
|
H7 |
C4 |
H11 |
108.981 |
|
H8 |
C3 |
H10 |
108.960 |
|
H9 |
C4 |
H11 |
108.960 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.