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Geometry for CH3CCl(CH3)CH3 (Propane, 2-chloro-2-methyl-) 1A1 C3V

1910171554
InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3 INChIKey=NBRKLOOSMBRFMH-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.3208   -0.3208 0.0000 0.0000
Cl2 0.0000 0.0000 1.4732   1.4732 0.0000 0.0000
C3 0.0000 1.4134 -0.8165   -0.8165 -0.5620 1.2968
C4 1.2240 -0.7067 -0.8165   -0.8165 1.4041 -0.1617
C5 -1.2240 -0.7067 -0.8165   -0.8165 -0.8421 -1.1351
H6 0.0000 1.4114 -1.8727   -1.8727 -0.5612 1.2951
H7 1.2223 -0.7057 -1.8727   -1.8727 1.4022 -0.1615
H8 -1.2223 -0.7057 -1.8727   -1.8727 -0.8410 -1.1335
H9 0.8618 1.9246 -0.4671   -0.4671 0.0255 2.1086
H10 -0.8618 1.9246 -0.4671   -0.4671 -1.5560 1.4233
H11 1.2358 -1.7086 -0.4671   -0.4671 1.8133 -1.0764
H12 2.0976 -0.2159 -0.4671   -0.4671 2.0106 0.6359
H13 -2.0976 -0.2159 -0.4671   -0.4671 -1.8389 -1.0322
H14 -1.2358 -1.7086 -0.4671   -0.4671 -0.4546 -2.0592
Atom - Atom Distances (Å)
  C1 Cl2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.7940 1.4978 1.4978 1.4978 2.0977 2.0977 2.0977 2.1138 2.1138 2.1138 2.1138 2.1138 2.1138
Cl2 1.7940 2.6908 2.6908 2.6908 3.6314 3.6314 3.6314 2.8656 2.8656 2.8656 2.8656 2.8656 2.8656
C3 1.4978 2.6908 2.4480 2.4480 1.0562 2.6646 2.6646 1.0612 1.0612 3.3758 2.6790 2.6790 3.3758
C4 1.4978 2.6908 2.4480 2.4480 2.6646 1.0562 2.6646 2.6790 3.3758 1.0612 1.0612 3.3758 2.6790
C5 1.4978 2.6908 2.4480 2.4480 2.6646 2.6646 1.0562 3.3758 2.6790 2.6790 3.3758 1.0612 1.0612
H6 2.0977 3.6314 1.0562 2.6646 2.6646 2.4447 2.4447 1.7268 1.7268 3.6384 3.0040 3.0040 3.6384
H7 2.0977 3.6314 2.6646 1.0562 2.6646 2.4447 2.4447 3.0040 3.6384 1.7268 1.7268 3.6384 3.0040
H8 2.0977 3.6314 2.6646 2.6646 1.0562 2.4447 2.4447 3.6384 3.0040 3.0040 3.6384 1.7268 1.7268
H9 2.1138 2.8656 1.0612 2.6790 3.3758 1.7268 3.0040 3.6384 1.7236 3.6524 2.4717 3.6524 4.1953
H10 2.1138 2.8656 1.0612 3.3758 2.6790 1.7268 3.6384 3.0040 1.7236 4.1953 3.6524 2.4717 3.6524
H11 2.1138 2.8656 3.3758 1.0612 2.6790 3.6384 1.7268 3.0040 3.6524 4.1953 1.7236 3.6524 2.4717
H12 2.1138 2.8656 2.6790 1.0612 3.3758 3.0040 1.7268 3.6384 2.4717 3.6524 1.7236 4.1953 3.6524
H13 2.1138 2.8656 2.6790 3.3758 1.0612 3.0040 3.6384 1.7268 3.6524 2.4717 3.6524 4.1953 1.7236
H14 2.1138 2.8656 3.3758 2.6790 1.0612 3.6384 3.0040 1.7268 4.1953 3.6524 2.4717 3.6524 1.7236
Maximum atom distance is 4.1953Å between atoms H9 and H14.
picture of Propane, 2-chloro-2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C1 C3 109.327 Cl2 C1 C4 109.327
Cl2 C1 C5 109.327 C3 C1 C4 109.615
C3 C1 C5 109.615 C4 C1 C5 109.615
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 109.222 C1 C3 H9 110.220
C1 C3 H10 110.220 C1 C4 H7 109.222
C1 C4 H11 110.220 C1 C4 H12 110.220
C1 C5 H8 109.222 C1 C5 H13 110.220
C1 C5 H14 110.220 H6 C3 H9 109.278
H6 C3 H10 109.278 H7 C4 H11 109.278
H7 C4 H12 109.278 H8 C5 H13 109.278
H8 C5 H14 109.278 H9 C3 H10 108.604
H11 C4 H12 108.604 H13 C5 H14 108.604

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