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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

CID/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8996 -0.4318 0.0000   0.5886 0.6803 -0.4318
Br2 -0.6679 0.7553 0.0000   -0.4370 -0.5050 0.7553
H3 1.7428 0.2520 0.0000   1.1404 1.3179 0.2520
C4 0.8996 -1.2666 1.2669   1.5466 -0.1487 -1.2666
C5 0.8996 -1.2666 -1.2669   -0.3694 1.5092 -1.2666
H6 0.0248 -1.9125 1.3062   1.0040 -0.8359 -1.9125
H7 1.7910 -1.8951 1.2846   2.1433 0.5138 -1.8951
H8 0.9040 -0.6415 2.1557   2.2217 -0.7269 -0.6415
H9 0.0248 -1.9125 -1.3062   -0.9715 0.8735 -1.9125
H10 1.7910 -1.8951 -1.2846   0.2005 2.1949 -1.8951
H11 0.9040 -0.6415 -2.1557   -1.0386 2.0942 -0.6415
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9662 1.0856 1.5172 1.5172 2.1596 2.1415 2.1659 2.1596 2.1415 2.1659
Br2 1.9662 2.4626 2.8548 2.8548 3.0501 3.8368 3.0115 3.0501 3.8368 3.0115
H3 1.0856 2.4626 2.1499 2.1499 3.0565 2.5025 2.4797 3.0565 2.5025 2.4797
C4 1.5172 2.8548 2.1499 2.5337 1.0881 1.0909 1.0867 2.7934 2.7748 3.4792
C5 1.5172 2.8548 2.1499 2.5337 2.7934 2.7748 3.4792 1.0881 1.0909 1.0867
H6 2.1596 3.0501 3.0565 1.0881 2.7934 1.7664 1.7636 2.6124 3.1356 3.7912
H7 2.1415 3.8368 2.5025 1.0909 2.7748 1.7664 1.7655 3.1356 2.5692 3.7675
H8 2.1659 3.0115 2.4797 1.0867 3.4792 1.7636 1.7655 3.7912 3.7675 4.3114
H9 2.1596 3.0501 3.0565 2.7934 1.0881 2.6124 3.1356 3.7912 1.7664 1.7636
H10 2.1415 3.8368 2.5025 2.7748 1.0909 3.1356 2.5692 3.7675 1.7664 1.7655
H11 2.1659 3.0115 2.4797 3.4792 1.0867 3.7912 3.7675 4.3114 1.7636 1.7655
Maximum atom distance is 4.3114Å 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 109.402 Br2 C1 C5 109.402
C4 C1 C5 113.235
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.904 C1 C4 H7 109.306
C1 C4 H8 111.500 C1 C5 H9 110.904
C1 C5 H10 109.306 C1 C5 H11 111.500
Br2 C1 H3 103.820 H3 C1 C4 110.279
H3 C1 C5 110.279 H6 C4 H7 108.320
H6 C4 H8 108.373 H7 C4 H8 108.348
H9 C5 H10 108.320 H9 C5 H11 108.373
H10 C5 H11 108.348

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