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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

HF/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4591 -0.9389 0.0000   -0.9591 0.0000 0.4152
Br2 -0.0667 1.0346 0.0000   1.0365 0.0000 -0.0189
H3 1.5403 -0.8853 0.0000   -0.9555 0.0000 1.4977
C4 -0.0667 -1.5916 1.2871   -1.5869 1.2871 -0.1402
C5 -0.0667 -1.5916 -1.2871   -1.5869 -1.2871 -0.1402
H6 -1.1542 -1.5692 1.3205   -1.5142 1.3205 -1.2254
H7 0.2581 -2.6342 1.3093   -2.6433 1.3093 0.1362
H8 0.3169 -1.0922 2.1726   -1.1056 2.1726 0.2661
H9 -1.1542 -1.5692 -1.3205   -1.5142 -1.3205 -1.2254
H10 0.2581 -2.6342 -1.3093   -2.6433 -1.3093 0.1362
H11 0.3169 -1.0922 -2.1726   -1.1056 -2.1726 0.2661
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0423 1.0826 1.5359 1.5359 2.1779 2.1515 2.1826 2.1779 2.1515 2.1826
Br2 2.0423 2.5037 2.9246 2.9246 3.1154 3.9089 3.0643 3.1154 3.9089 3.0643
H3 1.0826 2.5037 2.1767 2.1767 3.0776 2.5332 2.5019 3.0776 2.5332 2.5019
C4 1.5359 2.9246 2.1767 2.5741 1.0882 1.0922 1.0866 2.8253 2.8166 3.5165
C5 1.5359 2.9246 2.1767 2.5741 2.8253 2.8166 3.5165 1.0882 1.0922 1.0866
H6 2.1779 3.1154 3.0776 1.0882 2.8253 1.7689 1.7657 2.6409 3.1693 3.8200
H7 2.1515 3.9089 2.5332 1.0922 2.8166 1.7689 1.7682 3.1693 2.6186 3.8085
H8 2.1826 3.0643 2.5019 1.0866 3.5165 1.7657 1.7682 3.8200 3.8085 4.3451
H9 2.1779 3.1154 3.0776 2.8253 1.0882 2.6409 3.1693 3.8200 1.7689 1.7657
H10 2.1515 3.9089 2.5332 2.8166 1.0922 3.1693 2.6186 3.8085 1.7689 1.7682
H11 2.1826 3.0643 2.5019 3.5165 1.0866 3.8200 3.8085 4.3451 1.7657 1.7682
Maximum atom distance is 4.3451Å 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 108.817 Br2 C1 C5 108.817
C4 C1 C5 113.852
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.042 C1 C4 H7 108.719
C1 C4 H8 111.510 C1 C5 H9 111.042
C1 C5 H10 108.719 C1 C5 H11 111.510
Br2 C1 H3 102.083 H3 C1 C4 111.280
H3 C1 C5 111.280 H6 C4 H7 108.437
H6 C4 H8 108.560 H7 C4 H8 108.492
H9 C5 H10 108.437 H9 C5 H11 108.560
H10 C5 H11 108.492

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