return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

MP2/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8364 0.0000   -0.5549 -0.6258 0.0000
C2 1.5069 0.6571 0.0000   -1.5634 0.5081 0.0000
C3 2.2167 2.0129 0.0000   -2.9941 -0.0354 0.0000
Br4 -0.9273 -0.8855 0.0000   1.2813 0.0473 0.0000
H5 -0.3449 1.3629 0.8904   -0.6462 -1.2486 0.8904
H6 -0.3449 1.3629 -0.8904   -0.6462 -1.2486 -0.8904
H7 1.7993 0.0769 0.8799   -1.3973 1.1362 0.8799
H8 1.7993 0.0769 -0.8799   -1.3973 1.1362 -0.8799
H9 3.3012 1.8790 0.0000   -3.7166 0.7843 0.0000
H10 1.9521 2.5984 -0.8848   -3.1845 -0.6490 -0.8848
H11 1.9521 2.5984 0.8848   -3.1845 -0.6490 0.8848
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5175 2.5096 1.9558 1.0905 1.0905 2.1421 2.1421 3.4619 2.7746 2.7746
C2 1.5175 1.5304 2.8818 2.1726 2.1726 1.0938 1.0938 2.1709 2.1794 2.1794
C3 2.5096 1.5304 4.2762 2.7888 2.7888 2.1671 2.1671 1.0927 1.0935 1.0935
Br4 1.9558 2.8818 4.2762 2.4875 2.4875 3.0224 3.0224 5.0520 4.6056 4.6056
H5 1.0905 2.1726 2.7888 2.4875 1.7809 2.5003 3.0636 3.7886 3.1550 2.6082
H6 1.0905 2.1726 2.7888 2.4875 1.7809 3.0636 2.5003 3.7886 2.6082 3.1550
H7 2.1421 1.0938 2.1671 3.0224 2.5003 3.0636 1.7598 2.5055 3.0814 2.5261
H8 2.1421 1.0938 2.1671 3.0224 3.0636 2.5003 1.7598 2.5055 2.5261 3.0814
H9 3.4619 2.1709 1.0927 5.0520 3.7886 3.7886 2.5055 2.5055 1.7665 1.7665
H10 2.7746 2.1794 1.0935 4.6056 3.1550 2.6082 3.0814 2.5261 1.7665 1.7696
H11 2.7746 2.1794 1.0935 4.6056 2.6082 3.1550 2.5261 3.0814 1.7665 1.7696
Maximum atom distance is 5.0520Å 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 110.849 C2 C1 Br4 111.516
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.158 C1 C2 H8 109.158
C2 C1 H5 111.786 C2 C1 H6 111.786
C2 C3 H9 110.596 C2 C3 H10 111.230
C2 C3 H11 111.230 C3 C2 H7 110.236
C3 C2 H8 110.236 Br4 C1 H5 105.971
Br4 C1 H6 105.971 H5 C1 H6 109.489
H7 C2 H8 107.120 H9 C3 H10 107.805
H9 C3 H11 107.805 H10 C3 H11 108.028

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