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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
B97D3/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9914 |
0.9931 |
0.0000 |
|
1.4026 |
0.0000 |
-0.0425 |
| C2 |
0.6412 |
-0.0579 |
0.0000 |
|
-0.4813 |
0.0000 |
0.4277 |
| C3 |
0.6412 |
-0.8878 |
1.2803 |
|
-1.0861 |
1.2803 |
-0.1406 |
| C4 |
0.6412 |
-0.8878 |
-1.2803 |
|
-1.0861 |
-1.2803 |
-0.1406 |
| H5 |
1.4208 |
0.7107 |
0.0000 |
|
-0.4549 |
0.0000 |
1.5221 |
| H6 |
1.5761 |
-1.4709 |
1.3265 |
|
-2.1512 |
1.3265 |
0.1415 |
| H7 |
1.5761 |
-1.4709 |
-1.3265 |
|
-2.1512 |
-1.3265 |
0.1415 |
| H8 |
0.5799 |
-0.2440 |
2.1665 |
|
-0.5749 |
2.1665 |
0.2555 |
| H9 |
0.5799 |
-0.2440 |
-2.1665 |
|
-0.5749 |
-2.1665 |
0.2555 |
| H10 |
-0.2103 |
-1.5812 |
1.2792 |
|
-1.0083 |
1.2792 |
-1.2360 |
| H11 |
-0.2103 |
-1.5812 |
-1.2792 |
|
-1.0083 |
-1.2792 |
-1.2360 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.9417 |
2.8005 |
2.8005 |
2.4287 |
3.7977 |
3.7977 |
2.9484 |
2.9484 |
2.9788 |
2.9788 |
| C2 |
1.9417 |
|
1.5257 |
1.5257 |
1.0947 |
2.1518 |
2.1518 |
2.1754 |
2.1754 |
2.1638 |
2.1638 |
| C3 |
2.8005 |
1.5257 |
| 2.5605 |
2.1914 |
1.1027 |
2.8300 |
1.0971 |
3.5069 |
1.0981 |
2.7851 |
| C4 |
2.8005 |
1.5257 |
2.5605 |
| 2.1914 |
2.8300 |
1.1027 |
3.5069 |
1.0971 |
2.7851 |
1.0981 |
| H5 |
2.4287 |
1.0947 |
2.1914 |
2.1914 |
| 2.5579 |
2.5579 |
2.5125 |
2.5125 |
3.0903 |
3.0903 |
| H6 |
3.7977 |
2.1518 |
1.1027 |
2.8300 |
2.5579 |
| 2.6530 |
1.7898 |
3.8339 |
1.7904 |
3.1612 |
| H7 |
3.7977 |
2.1518 |
2.8300 |
1.1027 |
2.5579 |
2.6530 |
| 3.8339 |
1.7898 |
3.1612 |
1.7904 |
| H8 |
2.9484 |
2.1754 |
1.0971 |
3.5069 |
2.5125 |
1.7898 |
3.8339 |
| 4.3330 |
1.7888 |
3.7796 |
| H9 |
2.9484 |
2.1754 |
3.5069 |
1.0971 |
2.5125 |
3.8339 |
1.7898 |
4.3330 |
| 3.7796 |
1.7888 |
| H10 |
2.9788 |
2.1638 |
1.0981 |
2.7851 |
3.0903 |
1.7904 |
3.1612 |
1.7888 |
3.7796 |
| 2.5584 |
| H11 |
2.9788 |
2.1638 |
2.7851 |
1.0981 |
3.0903 |
3.1612 |
1.7904 |
3.7796 |
1.7888 |
2.5584 |
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Maximum atom distance is 4.3330Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
107.123 |
|
Cl1 |
C2 |
C4 |
107.123 |
|
C3 |
C2 |
C4 |
114.092 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
56.658 |
|
C2 |
C3 |
H6 |
108.833 |
|
C2 |
C3 |
H8 |
111.015 |
|
C2 |
C3 |
H10 |
110.038 |
|
C2 |
C4 |
H7 |
108.833 |
|
C2 |
C4 |
H9 |
111.015 |
|
C2 |
C4 |
H11 |
110.038 |
|
C3 |
C2 |
H5 |
112.452 |
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C4 |
C2 |
H5 |
112.452 |
|
H6 |
C3 |
H8 |
108.894 |
|
H6 |
C3 |
H10 |
108.882 |
|
H7 |
C4 |
H9 |
108.894 |
|
H7 |
C4 |
H11 |
108.882 |
|
H8 |
C3 |
H10 |
109.140 |
|
H9 |
C4 |
H11 |
109.140 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.