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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

MP2=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8308 0.0000   -0.5509 -0.6219 0.0000
C2 1.5064 0.6549 0.0000   -1.5618 0.5086 0.0000
C3 2.2122 2.0099 0.0000   -2.9887 -0.0376 0.0000
Br4 -0.9262 -0.8834 0.0000   1.2791 0.0471 0.0000
H5 -0.3425 1.3619 0.8884   -0.6467 -1.2465 0.8884
H6 -0.3425 1.3619 -0.8884   -0.6467 -1.2465 -0.8884
H7 1.8010 0.0747 0.8786   -1.3976 1.1384 0.8786
H8 1.8010 0.0747 -0.8786   -1.3976 1.1384 -0.8786
H9 3.2967 1.8816 0.0000   -3.7154 0.7776 0.0000
H10 1.9463 2.5950 -0.8841   -3.1776 -0.6519 -0.8841
H11 1.9463 2.5950 0.8841   -3.1776 -0.6519 0.8841
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5166 2.5068 1.9484 1.0902 1.0902 2.1418 2.1418 3.4601 2.7716 2.7716
C2 1.5166 1.5278 2.8782 2.1696 2.1696 1.0934 1.0934 2.1703 2.1769 2.1769
C3 2.5068 1.5278 4.2686 2.7813 2.7813 2.1648 2.1648 1.0921 1.0930 1.0930
Br4 1.9484 2.8782 4.2686 2.4842 2.4842 3.0212 3.0212 5.0476 4.5970 4.5970
H5 1.0902 2.1696 2.7813 2.4842 1.7768 2.5003 3.0617 3.7820 3.1465 2.5998
H6 1.0902 2.1696 2.7813 2.4842 1.7768 3.0617 2.5003 3.7820 2.5998 3.1465
H7 2.1418 1.0934 2.1648 3.0212 2.5003 3.0617 1.7572 2.5048 3.0790 2.5245
H8 2.1418 1.0934 2.1648 3.0212 3.0617 2.5003 1.7572 2.5048 2.5245 3.0790
H9 3.4601 2.1703 1.0921 5.0476 3.7820 3.7820 2.5048 2.5048 1.7647 1.7647
H10 2.7716 2.1769 1.0930 4.5970 3.1465 2.5998 3.0790 2.5245 1.7647 1.7681
H11 2.7716 2.1769 1.0930 4.5970 2.5998 3.1465 2.5245 3.0790 1.7647 1.7681
Maximum atom distance is 5.0476Å 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 110.857 C2 C1 Br4 111.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.223 C1 C2 H8 109.223
C2 C1 H5 111.625 C2 C1 H6 111.625
C2 C3 H9 110.769 C2 C3 H10 111.245
C2 C3 H11 111.245 C3 C2 H7 110.251
C3 C2 H8 110.251 Br4 C1 H5 106.214
Br4 C1 H6 106.214 H5 C1 H6 109.151
H7 C2 H8 106.946 H9 C3 H10 107.730
H9 C3 H11 107.730 H10 C3 H11 107.966

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