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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

B1B95/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8680 -0.4368 0.0000   -0.8825 0.0000 0.4065
Br2 -0.6467 0.7785 0.0000   1.0118 0.0000 -0.0206
H3 1.7736 0.1939 0.0000   -0.9537 0.0000 1.5078
C4 0.8680 -1.3062 1.2791   -1.5624 1.2791 -0.1353
C5 0.8680 -1.3062 -1.2791   -1.5624 -1.2791 -0.1353
H6 -0.0269 -1.9393 1.3184   -1.4998 1.3184 -1.2297
H7 1.7537 -1.9555 1.2833   -2.6223 1.2833 0.1526
H8 0.8922 -0.6775 2.1776   -1.0859 2.1776 0.2755
H9 -0.0269 -1.9393 -1.3184   -1.4998 -1.3184 -1.2297
H10 1.7537 -1.9555 -1.2833   -2.6223 -1.2833 0.1526
H11 0.8922 -0.6775 -2.1776   -1.0859 -2.1776 0.2755
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9419 1.1036 1.5466 1.5466 2.1901 2.1767 2.1910 2.1901 2.1767 2.1910
Br2 1.9419 2.4899 2.8768 2.8768 3.0836 3.8579 3.0381 3.0836 3.8579 3.0381
H3 1.1036 2.4899 2.1695 2.1695 3.0871 2.5035 2.5056 3.0871 2.5035 2.5056
C4 1.5466 2.8768 2.1695 2.5583 1.0969 1.0982 1.0968 2.8194 2.7878 3.5135
C5 1.5466 2.8768 2.1695 2.5583 2.8194 2.7878 3.5135 1.0969 1.0982 1.0968
H6 2.1901 3.0836 3.0871 1.0969 2.8194 1.7810 1.7818 2.6369 3.1527 3.8287
H7 2.1767 3.8579 2.5035 1.0982 2.7878 1.7810 1.7819 3.1527 2.5665 3.7885
H8 2.1910 3.0381 2.5056 1.0968 3.5135 1.7818 1.7819 3.8287 3.7885 4.3552
H9 2.1901 3.0836 3.0871 2.8194 1.0969 2.6369 3.1527 3.8287 1.7810 1.7818
H10 2.1767 3.8579 2.5035 2.7878 1.0982 3.1527 2.5665 3.7885 1.7810 1.7819
H11 2.1910 3.0381 2.5056 3.5135 1.0968 3.8287 3.7885 4.3552 1.7818 1.7819
Maximum atom distance is 4.3552Å 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 110.596 Br2 C1 C5 110.596
C4 C1 C5 111.592
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.736 C1 C4 H7 109.602
C1 C4 H8 110.809 C1 C5 H9 110.736
C1 C5 H10 109.602 C1 C5 H11 110.809
Br2 C1 H3 106.405 H3 C1 C4 108.739
H3 C1 C5 108.739 H6 C4 H7 108.457
H6 C4 H8 108.633 H7 C4 H8 108.541
H9 C5 H10 108.457 H9 C5 H11 108.633
H10 C5 H11 108.541

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