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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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8624 0.0000   -0.5769 -0.6410 0.0000
C2 1.5184 0.7047 0.0000   -1.6001 0.4920 0.0000
C3 2.1992 2.0933 0.0000   -3.0350 -0.0848 0.0000
Br4 -0.9245 -0.9230 0.0000   1.3047 0.0676 0.0000
H5 -0.3555 1.3760 0.8932   -0.6563 -1.2606 0.8932
H6 -0.3555 1.3760 -0.8932   -0.6563 -1.2606 -0.8932
H7 1.8248 0.1359 0.8841   -1.4473 1.1197 0.8841
H8 1.8248 0.1359 -0.8841   -1.4473 1.1197 -0.8841
H9 3.2890 1.9852 0.0000   -3.7727 0.7246 0.0000
H10 1.9121 2.6672 -0.8884   -3.2056 -0.7034 -0.8884
H11 1.9121 2.6672 0.8884   -3.2056 -0.7034 0.8884
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5266 2.5203 2.0106 1.0899 1.0899 2.1539 2.1539 3.4754 2.7754 2.7754
C2 1.5266 1.5465 2.9355 2.1817 2.1817 1.0950 1.0950 2.1851 2.1899 2.1899
C3 2.5203 1.5465 4.3423 2.7998 2.7998 2.1802 2.1802 1.0952 1.0959 1.0959
Br4 2.0106 2.9355 4.3423 2.5312 2.5312 3.0760 3.0760 5.1197 4.6611 4.6611
H5 1.0899 2.1817 2.7998 2.5312 1.7863 2.5084 3.0741 3.8015 3.1596 2.6095
H6 1.0899 2.1817 2.7998 2.5312 1.7863 3.0741 2.5084 3.8015 2.6095 3.1596
H7 2.1539 1.0950 2.1802 3.0760 2.5084 3.0741 1.7682 2.5190 3.0914 2.5329
H8 2.1539 1.0950 2.1802 3.0760 3.0741 2.5084 1.7682 2.5190 2.5329 3.0914
H9 3.4754 2.1851 1.0952 5.1197 3.8015 3.8015 2.5190 2.5190 1.7749 1.7749
H10 2.7754 2.1899 1.0959 4.6611 3.1596 2.6095 3.0914 2.5329 1.7749 1.7767
H11 2.7754 2.1899 1.0959 4.6611 2.6095 3.1596 2.5329 3.0914 1.7749 1.7767
Maximum atom distance is 5.1197Å 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 110.188 C2 C1 Br4 111.447
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.389 C1 C2 H8 109.389
C2 C1 H5 111.907 C2 C1 H6 111.907
C2 C3 H9 110.453 C2 C3 H10 110.789
C2 C3 H11 110.789 C3 C2 H7 110.074
C3 C2 H8 110.074 Br4 C1 H5 105.575
Br4 C1 H6 105.575 H5 C1 H6 110.064
H7 C2 H8 107.682 H9 C3 H10 108.203
H9 C3 H11 108.203 H10 C3 H11 108.312

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