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Geometry for CH3CH2CH2Br (n-propyl bromide) 1A' CS

1910171554
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 INChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8379 0.0000   -0.5546 -0.6282 0.0000
C2 1.5015 0.6549 0.0000   -1.5590 0.5028 0.0000
C3 2.2227 1.9975 0.0000   -2.9882 -0.0264 0.0000
Br4 -0.9274 -0.8810 0.0000   1.2782 0.0467 0.0000
H5 -0.3517 1.3613 0.8879   -0.6373 -1.2533 0.8879
H6 -0.3517 1.3613 -0.8879   -0.6373 -1.2533 -0.8879
H7 1.7899 0.0687 0.8768   -1.3873 1.1331 0.8768
H8 1.7899 0.0687 -0.8768   -1.3873 1.1331 -0.8768
H9 3.3055 1.8546 0.0000   -3.7054 0.7973 0.0000
H10 1.9657 2.5885 -0.8835   -3.1867 -0.6395 -0.8835
H11 1.9657 2.5885 0.8835   -3.1867 -0.6395 0.8835
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5126 2.5069 1.9531 1.0890 1.0890 2.1364 2.1364 3.4583 2.7765 2.7765
C2 1.5126 1.5240 2.8737 2.1730 2.1730 1.0934 1.0934 2.1665 2.1760 2.1760
C3 2.5069 1.5240 4.2671 2.7965 2.7965 2.1624 2.1624 1.0922 1.0936 1.0936
Br4 1.9531 2.8737 4.2671 2.4794 2.4794 3.0091 3.0091 5.0399 4.6030 4.6030
H5 1.0890 2.1730 2.7965 2.4794 1.7757 2.5015 3.0613 3.7956 3.1645 2.6223
H6 1.0890 2.1730 2.7965 2.4794 1.7757 3.0613 2.5015 3.7956 2.6223 3.1645
H7 2.1364 1.0934 2.1624 3.0091 2.5015 3.0613 1.7537 2.5010 3.0788 2.5259
H8 2.1364 1.0934 2.1624 3.0091 3.0613 2.5015 1.7537 2.5010 2.5259 3.0788
H9 3.4583 2.1665 1.0922 5.0399 3.7956 3.7956 2.5010 2.5010 1.7647 1.7647
H10 2.7765 2.1760 1.0936 4.6030 3.1645 2.6223 3.0788 2.5259 1.7647 1.7670
H11 2.7765 2.1760 1.0936 4.6030 2.6223 3.1645 2.5259 3.0788 1.7647 1.7670
Maximum atom distance is 5.0399Å between atoms Br4 and H9.
picture of n-propyl bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.290 C2 C1 Br4 111.396
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.071 C1 C2 H8 109.071
C2 C1 H5 112.257 C2 C1 H6 112.257
C2 C3 H9 110.727 C2 C3 H10 111.402
C2 C3 H11 111.402 C3 C2 H7 110.329
C3 C2 H8 110.329 Br4 C1 H5 105.643
Br4 C1 H6 105.643 H5 C1 H6 109.231
H7 C2 H8 106.626 H9 C3 H10 107.676
H9 C3 H11 107.676 H10 C3 H11 107.785

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