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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
CCD/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.9087 |
1.0179 |
0.0000 |
|
-0.5729 |
-0.7054 |
1.0179 |
| C2 |
0.5834 |
-0.0524 |
0.0000 |
|
0.3678 |
0.4529 |
-0.0524 |
| C3 |
0.5834 |
-0.9085 |
1.2821 |
|
1.3631 |
-0.3554 |
-0.9085 |
| C4 |
0.5834 |
-0.9085 |
-1.2821 |
|
-0.6274 |
1.2612 |
-0.9085 |
| H5 |
1.4318 |
0.6393 |
0.0000 |
|
0.9027 |
1.1114 |
0.6393 |
| H6 |
1.4909 |
-1.5296 |
1.3035 |
|
1.9518 |
0.3355 |
-1.5296 |
| H7 |
1.4909 |
-1.5296 |
-1.3035 |
|
-0.0719 |
1.9791 |
-1.5296 |
| H8 |
0.5645 |
-0.2717 |
2.1750 |
|
2.0442 |
-0.9330 |
-0.2717 |
| H9 |
0.5645 |
-0.2717 |
-2.1750 |
|
-1.3324 |
1.8094 |
-0.2717 |
| H10 |
-0.2981 |
-1.5625 |
1.2926 |
|
0.8155 |
-1.0463 |
-1.5625 |
| H11 |
-0.2981 |
-1.5625 |
-1.2926 |
|
-1.1913 |
0.5835 |
-1.5625 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8363 |
2.7534 |
2.7534 |
2.3710 |
3.7346 |
3.7346 |
2.9265 |
2.9265 |
2.9500 |
2.9500 |
| C2 |
1.8363 |
|
1.5417 |
1.5417 |
1.0946 |
2.1691 |
2.1691 |
2.1861 |
2.1861 |
2.1745 |
2.1745 |
| C3 |
2.7534 |
1.5417 |
| 2.5643 |
2.1816 |
1.0999 |
2.8098 |
1.0969 |
3.5154 |
1.0977 |
2.7990 |
| C4 |
2.7534 |
1.5417 |
2.5643 |
| 2.1816 |
2.8098 |
1.0999 |
3.5154 |
1.0969 |
2.7990 |
1.0977 |
| H5 |
2.3710 |
1.0946 |
2.1816 |
2.1816 |
| 2.5312 |
2.5312 |
2.5125 |
2.5125 |
3.0841 |
3.0841 |
| H6 |
3.7346 |
2.1691 |
1.0999 |
2.8098 |
2.5312 |
| 2.6071 |
1.7889 |
3.8133 |
1.7893 |
3.1530 |
| H7 |
3.7346 |
2.1691 |
2.8098 |
1.0999 |
2.5312 |
2.6071 |
| 3.8133 |
1.7889 |
3.1530 |
1.7893 |
| H8 |
2.9265 |
2.1861 |
1.0969 |
3.5154 |
2.5125 |
1.7889 |
3.8133 |
| 4.3500 |
1.7858 |
3.7993 |
| H9 |
2.9265 |
2.1861 |
3.5154 |
1.0969 |
2.5125 |
3.8133 |
1.7889 |
4.3500 |
| 3.7993 |
1.7858 |
| H10 |
2.9500 |
2.1745 |
1.0977 |
2.7990 |
3.0841 |
1.7893 |
3.1530 |
1.7858 |
3.7993 |
| 2.5852 |
| H11 |
2.9500 |
2.1745 |
2.7990 |
1.0977 |
3.0841 |
3.1530 |
1.7893 |
3.7993 |
1.7858 |
2.5852 |
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Maximum atom distance is 4.3500Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
108.884 |
|
Cl1 |
C2 |
C4 |
108.884 |
|
C3 |
C2 |
C4 |
112.535 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.993 |
|
C2 |
C3 |
H6 |
109.254 |
|
C2 |
C3 |
H8 |
110.767 |
|
C2 |
C3 |
H10 |
109.804 |
|
C2 |
C4 |
H7 |
109.254 |
|
C2 |
C4 |
H9 |
110.767 |
|
C2 |
C4 |
H11 |
109.804 |
|
C3 |
C2 |
H5 |
110.543 |
|
C4 |
C2 |
H5 |
110.543 |
|
H6 |
C3 |
H8 |
109.040 |
|
H6 |
C3 |
H10 |
109.025 |
|
H7 |
C4 |
H9 |
109.040 |
|
H7 |
C4 |
H11 |
109.025 |
|
H8 |
C3 |
H10 |
108.922 |
|
H9 |
C4 |
H11 |
108.922 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.