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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

TPSSh/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8353 0.0000   -0.5588 -0.6208 0.0000
C2 1.5082 0.6329 0.0000   -1.5444 0.5386 0.0000
C3 2.2471 1.9795 0.0000   -2.9945 0.0321 0.0000
Br4 -0.9353 -0.8704 0.0000   1.2775 0.0212 0.0000
H5 -0.3485 1.3591 0.8908   -0.6503 -1.2433 0.8908
H6 -0.3485 1.3591 -0.8908   -0.6503 -1.2433 -0.8908
H7 1.7914 0.0459 0.8798   -1.3621 1.1643 0.8798
H8 1.7914 0.0459 -0.8798   -1.3621 1.1643 -0.8798
H9 3.3299 1.8221 0.0000   -3.6939 0.8735 0.0000
H10 1.9944 2.5727 -0.8857   -3.2036 -0.5778 -0.8857
H11 1.9944 2.5727 0.8857   -3.2036 -0.5778 0.8857
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5217 2.5216 1.9453 1.0906 1.0906 2.1462 2.1462 3.4730 2.7894 2.7894
C2 1.5217 1.5360 2.8689 2.1837 2.1837 1.0949 1.0949 2.1755 2.1872 2.1872
C3 2.5216 1.5360 4.2720 2.8134 2.8134 2.1727 2.1727 1.0942 1.0955 1.0955
Br4 1.9453 2.8689 4.2720 2.4716 2.4716 3.0081 3.0081 5.0439 4.6068 4.6068
H5 1.0906 2.1837 2.8134 2.4716 1.7817 2.5107 3.0722 3.8129 3.1809 2.6386
H6 1.0906 2.1837 2.8134 2.4716 1.7817 3.0722 2.5107 3.8129 2.6386 3.1809
H7 2.1462 1.0949 2.1727 3.0081 2.5107 3.0722 1.7596 2.5091 3.0892 2.5350
H8 2.1462 1.0949 2.1727 3.0081 3.0722 2.5107 1.7596 2.5091 2.5350 3.0892
H9 3.4730 2.1755 1.0942 5.0439 3.8129 3.8129 2.5091 2.5091 1.7696 1.7696
H10 2.7894 2.1872 1.0955 4.6068 3.1809 2.6386 3.0892 2.5350 1.7696 1.7714
H11 2.7894 2.1872 1.0955 4.6068 2.6386 3.1809 2.5350 3.0892 1.7696 1.7714
Maximum atom distance is 5.0439Å 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 111.107 C2 C1 Br4 111.093
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.126 C1 C2 H8 109.126
C2 C1 H5 112.371 C2 C1 H6 112.371
C2 C3 H9 110.477 C2 C3 H10 111.333
C2 C3 H11 111.333 C3 C2 H7 110.218
C3 C2 H8 110.218 Br4 C1 H5 105.515
Br4 C1 H6 105.515 H5 C1 H6 109.538
H7 C2 H8 106.943 H9 C3 H10 107.826
H9 C3 H11 107.826 H10 C3 H11 107.895

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