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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

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8651 0.0000   -0.5921 -0.6308 0.0000
C2 1.5211 0.7011 0.0000   -1.5889 0.5298 0.0000
C3 2.2382 2.0715 0.0000   -3.0496 0.0214 0.0000
Br4 -0.9354 -0.9164 0.0000   1.3092 0.0281 0.0000
H5 -0.3724 1.3757 0.8973   -0.6699 -1.2579 0.8973
H6 -0.3724 1.3757 -0.8973   -0.6699 -1.2579 -0.8973
H7 1.8224 0.1158 0.8842   -1.4080 1.1628 0.8842
H8 1.8224 0.1158 -0.8842   -1.4080 1.1628 -0.8842
H9 3.3309 1.9347 0.0000   -3.7527 0.8690 0.0000
H10 1.9754 2.6656 -0.8906   -3.2646 -0.5917 -0.8906
H11 1.9754 2.6656 0.8906   -3.2646 -0.5917 0.8906
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5299 2.5426 2.0122 1.0975 1.0975 2.1598 2.1598 3.4984 2.8173 2.8173
C2 1.5299 1.5467 2.9411 2.2012 2.2012 1.1024 1.1024 2.1902 2.2043 2.2043
C3 2.5426 1.5467 4.3588 2.8468 2.8468 2.1862 2.1862 1.1012 1.1024 1.1024
Br4 2.0122 2.9411 4.3588 2.5250 2.5250 3.0745 3.0745 5.1312 4.7007 4.7007
H5 1.0975 2.2012 2.8468 2.5250 1.7946 2.5307 3.0949 3.8512 3.2206 2.6788
H6 1.0975 2.2012 2.8468 2.5250 1.7946 3.0949 2.5307 3.8512 2.6788 3.2206
H7 2.1598 1.1024 2.1862 3.0745 2.5307 3.0949 1.7684 2.5230 3.1105 2.5544
H8 2.1598 1.1024 2.1862 3.0745 3.0949 2.5307 1.7684 2.5230 2.5544 3.1105
H9 3.4984 2.1902 1.1012 5.1312 3.8512 3.8512 2.5230 2.5230 1.7790 1.7790
H10 2.8173 2.2043 1.1024 4.7007 3.2206 2.6788 3.1105 2.5544 1.7790 1.7813
H11 2.8173 2.2043 1.1024 4.7007 2.6788 3.2206 2.5544 3.1105 1.7790 1.7813
Maximum atom distance is 5.1312Å 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 111.468 C2 C1 Br4 111.545
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.191 C1 C2 H8 109.191
C2 C1 H5 112.783 C2 C1 H6 112.783
C2 C3 H9 110.487 C2 C3 H10 111.528
C2 C3 H11 111.528 C3 C2 H7 110.101
C3 C2 H8 110.101 Br4 C1 H5 104.723
Br4 C1 H6 104.723 H5 C1 H6 109.689
H7 C2 H8 106.663 H9 C3 H10 107.670
H9 C3 H11 107.670 H10 C3 H11 107.782

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