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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 CH2ClCH2CH3 (Propane, 1-chloro-)
1A gauche
1910171554
InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3 INChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N
B1B95/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1802 |
0.8813 |
0.3078 |
|
-0.2143 |
0.8770 |
0.2982 |
| C2 |
-1.1407 |
0.5620 |
-0.3549 |
|
1.1205 |
0.6007 |
-0.3561 |
| C3 |
-1.7914 |
-0.7164 |
0.1438 |
|
1.8162 |
-0.6476 |
0.1581 |
| Cl4 |
1.4422 |
-0.3462 |
-0.0680 |
|
-1.4279 |
-0.4005 |
-0.0702 |
| H5 |
0.5809 |
1.8329 |
-0.0317 |
|
-0.6487 |
1.8095 |
-0.0524 |
| H6 |
0.0928 |
0.9006 |
1.3923 |
|
-0.1323 |
0.9102 |
1.3828 |
| H7 |
-1.8021 |
1.4139 |
-0.1668 |
|
1.7488 |
1.4786 |
-0.1739 |
| H8 |
-0.9941 |
0.5167 |
-1.4361 |
|
0.9803 |
0.5392 |
-1.4373 |
| H9 |
-2.7494 |
-0.8837 |
-0.3484 |
|
2.7819 |
-0.7838 |
-0.3287 |
| H10 |
-1.1599 |
-1.5822 |
-0.0526 |
|
1.2184 |
-1.5383 |
-0.0321 |
| H11 |
-1.9739 |
-0.6737 |
1.2194 |
|
1.9924 |
-0.5874 |
1.2339 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5120 |
2.5431 |
1.8002 |
1.0868 |
1.0882 |
2.1068 |
2.1338 |
3.4826 |
2.8276 |
2.8089 |
| C2 |
1.5120 |
|
1.5188 |
2.7529 |
2.1641 |
2.1654 |
1.0948 |
1.0920 |
2.1629 |
2.1655 |
2.1679 |
| C3 |
2.5431 |
1.5188 |
| 3.2616 |
3.4867 |
2.7791 |
2.1530 |
2.1570 |
1.0900 |
1.0895 |
1.0918 |
| Cl4 |
1.8002 |
2.7529 |
3.2616 |
| 2.3434 |
2.3469 |
3.6924 |
2.9244 |
4.2352 |
2.8808 |
3.6653 |
| H5 |
1.0868 |
2.1641 |
3.4867 |
2.3434 |
| 1.7706 |
2.4233 |
2.4870 |
4.3094 |
3.8333 |
3.7915 |
| H6 |
1.0882 |
2.1654 |
2.7791 |
2.3469 |
1.7706 |
| 2.5070 |
3.0543 |
3.7804 |
3.1339 |
2.6038 |
| H7 |
2.1068 |
1.0948 |
2.1530 |
3.6924 |
2.4233 |
2.5070 |
| 1.7519 |
2.4919 |
3.0664 |
2.5118 |
| H8 |
2.1338 |
1.0920 |
2.1570 |
2.9244 |
2.4870 |
3.0543 |
1.7519 |
| 2.4950 |
2.5194 |
3.0707 |
| H9 |
3.4826 |
2.1629 |
1.0900 |
4.2352 |
4.3094 |
3.7804 |
2.4919 |
2.4950 |
| 1.7612 |
1.7617 |
| H10 |
2.8276 |
2.1655 |
1.0895 |
2.8808 |
3.8333 |
3.1339 |
3.0664 |
2.5194 |
1.7612 |
| 1.7624 |
| H11 |
2.8089 |
2.1679 |
1.0918 |
3.6653 |
3.7915 |
2.6038 |
2.5118 |
3.0707 |
1.7617 |
1.7624 |
|
Maximum atom distance is 4.3094Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
114.089 |
|
C2 |
C1 |
Cl4 |
112.144 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
106.747 |
|
C1 |
C2 |
H8 |
108.992 |
|
C2 |
C1 |
H5 |
111.718 |
|
C2 |
C1 |
H6 |
111.736 |
|
C2 |
C3 |
H9 |
110.940 |
|
C2 |
C3 |
H10 |
111.188 |
|
C2 |
C3 |
H11 |
111.236 |
|
C3 |
C2 |
H7 |
109.863 |
|
C3 |
C2 |
H8 |
110.348 |
|
Cl4 |
C1 |
H5 |
105.869 |
|
Cl4 |
C1 |
H6 |
106.048 |
|
H5 |
C1 |
H6 |
108.992 |
|
H7 |
C2 |
H8 |
106.470 |
|
H9 |
C3 |
H10 |
107.822 |
|
H9 |
C3 |
H11 |
107.696 |
|
H10 |
C3 |
H11 |
107.798 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.