return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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.
picture of Propane, 1-chloro-
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.