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Geometry for CH3CHBrCH3 (i-propyl bromide) 1A' CS

1910171554
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 INChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N

PBEPBE/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9065 -0.4220 0.0000   -0.0440 -0.9055 -0.4220
Br2 -0.6727 0.7473 0.0000   0.0326 0.6719 0.7473
H3 1.7535 0.2807 0.0000   -0.0851 -1.7514 0.2807
C4 0.9065 -1.2552 1.2751   1.2295 -0.9673 -1.2552
C5 0.9065 -1.2552 -1.2751   -1.3175 -0.8436 -1.2552
H6 0.0266 -1.9171 1.3097   1.3068 -0.0901 -1.9171
H7 1.8135 -1.8849 1.3043   1.2147 -1.8746 -1.8849
H8 0.8960 -0.6187 2.1719   2.1258 -1.0003 -0.6187
H9 0.0266 -1.9171 -1.3097   -1.3094 0.0370 -1.9171
H10 1.8135 -1.8849 -1.3043   -1.3907 -1.7480 -1.8849
H11 0.8960 -0.6187 -2.1719   -2.2128 -0.7895 -0.6187
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9650 1.1005 1.5231 1.5231 2.1736 2.1595 2.1808 2.1736 2.1595 2.1808
Br2 1.9650 2.4706 2.8512 2.8512 3.0501 3.8484 3.0073 3.0501 3.8484 3.0073
H3 1.1005 2.4706 2.1684 2.1684 3.0867 2.5287 2.5023 3.0867 2.5287 2.5023
C4 1.5231 2.8512 2.1684 2.5501 1.1016 1.1045 1.0998 2.8095 2.8057 3.5052
C5 1.5231 2.8512 2.1684 2.5501 2.8095 2.8057 3.5052 1.1016 1.1045 1.0998
H6 2.1736 3.0501 3.0867 1.1016 2.8095 1.7872 1.7847 2.6193 3.1665 3.8161
H7 2.1595 3.8484 2.5287 1.1045 2.8057 1.7872 1.7882 3.1665 2.6085 3.8116
H8 2.1808 3.0073 2.5023 1.0998 3.5052 1.7847 1.7882 3.8161 3.8116 4.3438
H9 2.1736 3.0501 3.0867 2.8095 1.1016 2.6193 3.1665 3.8161 1.7872 1.7847
H10 2.1595 3.8484 2.5287 2.8057 1.1045 3.1665 2.6085 3.8116 1.7872 1.7882
H11 2.1808 3.0073 2.5023 3.5052 1.0998 3.8161 3.8116 4.3438 1.7847 1.7882
Maximum atom distance is 4.3438Å between atoms H8 and H11.
picture of i-propyl bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 C4 108.997 Br2 C1 C5 108.997
C4 C1 C5 113.674
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.791 C1 C4 H7 109.511
C1 C4 H8 111.473 C1 C5 H9 110.791
C1 C5 H10 109.511 C1 C5 H11 111.473
Br2 C1 H3 103.801 H3 C1 C4 110.443
H3 C1 C5 110.443 H6 C4 H7 108.212
H6 C4 H8 108.326 H7 C4 H8 108.436
H9 C5 H10 108.212 H9 C5 H11 108.326
H10 C5 H11 108.436

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