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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

mPW1PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8211 0.0000   -0.5470 -0.6124 0.0000
C2 1.5032 0.6282 0.0000   -1.5396 0.5328 0.0000
C3 2.2388 1.9646 0.0000   -2.9785 0.0261 0.0000
Br4 -0.9327 -0.8632 0.0000   1.2706 0.0225 0.0000
H5 -0.3383 1.3608 0.8852   -0.6541 -1.2403 0.8852
H6 -0.3383 1.3608 -0.8852   -0.6541 -1.2403 -0.8852
H7 1.7879 0.0387 0.8767   -1.3593 1.1621 0.8767
H8 1.7879 0.0387 -0.8767   -1.3593 1.1621 -0.8767
H9 3.3203 1.8113 0.0000   -3.6830 0.8608 0.0000
H10 1.9871 2.5586 -0.8834   -3.1864 -0.5846 -0.8834
H11 1.9871 2.5586 0.8834   -3.1864 -0.5846 0.8834
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5155 2.5139 1.9253 1.0905 1.0905 2.1395 2.1395 3.4648 2.7835 2.7835
C2 1.5155 1.5255 2.8562 2.1705 2.1705 1.0941 1.0941 2.1684 2.1774 2.1774
C3 2.5139 1.5255 4.2491 2.7910 2.7910 2.1635 2.1635 1.0923 1.0939 1.0939
Br4 1.9253 2.8562 4.2491 2.4663 2.4663 2.9973 2.9973 5.0241 4.5842 4.5842
H5 1.0905 2.1705 2.7910 2.4663 1.7703 2.5037 3.0615 3.7911 3.1576 2.6158
H6 1.0905 2.1705 2.7910 2.4663 1.7703 3.0615 2.5037 3.7911 2.6158 3.1576
H7 2.1395 1.0941 2.1635 2.9973 2.5037 3.0615 1.7533 2.5018 3.0801 2.5277
H8 2.1395 1.0941 2.1635 2.9973 3.0615 2.5037 1.7533 2.5018 2.5277 3.0801
H9 3.4648 2.1684 1.0923 5.0241 3.7911 3.7911 2.5018 2.5018 1.7653 1.7653
H10 2.7835 2.1774 1.0939 4.5842 3.1576 2.6158 3.0801 2.5277 1.7653 1.7669
H11 2.7835 2.1774 1.0939 4.5842 2.6158 3.1576 2.5277 3.0801 1.7653 1.7669
Maximum atom distance is 5.0241Å 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 111.516 C2 C1 Br4 111.661
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.070 C1 C2 H8 109.070
C2 C1 H5 111.759 C2 C1 H6 111.759
C2 C3 H9 110.765 C2 C3 H10 111.392
C2 C3 H11 111.392 C3 C2 H7 110.270
C3 C2 H8 110.270 Br4 C1 H5 106.416
Br4 C1 H6 106.416 H5 C1 H6 108.529
H7 C2 H8 106.504 H9 C3 H10 107.698
H9 C3 H11 107.698 H10 C3 H11 107.722

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