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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8959 1.0232 0.0000   -0.5678 -0.6929 1.0232
C2 0.5739 -0.0741 0.0000   0.3638 0.4439 -0.0741
C3 0.5739 -0.9042 1.2718   1.3475 -0.3622 -0.9042
C4 0.5739 -0.9042 -1.2718   -0.6200 1.2500 -0.9042
H5 1.4189 0.6263 0.0000   0.8993 1.0975 0.6263
H6 1.4812 -1.5271 1.3035   1.9470 0.3195 -1.5271
H7 1.4812 -1.5271 -1.3035   -0.0694 1.9718 -1.5271
H8 0.5601 -0.2675 2.1647   2.0293 -0.9388 -0.2675
H9 0.5601 -0.2675 -2.1647   -1.3193 1.8052 -0.2675
H10 -0.3011 -1.5677 1.3039   0.8177 -1.0593 -1.5677
H11 -0.3011 -1.5677 -1.3039   -1.1993 0.5936 -1.5677
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8342 2.7372 2.7372 2.3486 3.7220 3.7220 2.9105 2.9105 2.9608 2.9608
C2 1.8342 1.5187 1.5187 1.0976 2.1525 2.1525 2.1733 2.1733 2.1671 2.1671
C3 2.7372 1.5187 2.5436 2.1619 1.1010 2.8006 1.0968 3.4950 1.0985 2.8000
C4 2.7372 1.5187 2.5436 2.1619 2.8006 1.1010 3.4950 1.0968 2.8000 1.0985
H5 2.3486 1.0976 2.1619 2.1619 2.5179 2.5179 2.4944 2.4944 3.0776 3.0776
H6 3.7220 2.1525 1.1010 2.8006 2.5179 2.6069 1.7824 3.8030 1.7827 3.1585
H7 3.7220 2.1525 2.8006 1.1010 2.5179 2.6069 3.8030 1.7824 3.1585 1.7827
H8 2.9105 2.1733 1.0968 3.4950 2.4944 1.7824 3.8030 4.3293 1.7813 3.8030
H9 2.9105 2.1733 3.4950 1.0968 2.4944 3.8030 1.7824 4.3293 3.8030 1.7813
H10 2.9608 2.1671 1.0985 2.8000 3.0776 1.7827 3.1585 1.7813 3.8030 2.6077
H11 2.9608 2.1671 2.8000 1.0985 3.0776 3.1585 1.7827 3.8030 1.7813 2.6077
Maximum atom distance is 4.3293Å between atoms H8 and H9.
picture of Propane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 109.085 Cl1 C2 C4 109.085
C3 C2 C4 113.737
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.810 C2 C3 H6 109.469
C2 C3 H8 111.372 C2 C3 H10 110.765
C2 C4 H7 109.469 C2 C4 H9 111.372
C2 C4 H11 110.765 C3 C2 H5 110.414
C4 C2 H5 110.414 H6 C3 H8 108.388
H6 C3 H10 108.291 H7 C4 H9 108.388
H7 C4 H11 108.291 H8 C3 H10 108.473
H9 C4 H11 108.473

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.