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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

QCISD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8663 0.0000   -0.5765 -0.6467 0.0000
C2 1.5297 0.7049 0.0000   -1.6110 0.4917 0.0000
C3 2.2161 2.1016 0.0000   -3.0527 -0.0943 0.0000
Br4 -0.9316 -0.9263 0.0000   1.3118 0.0716 0.0000
H5 -0.3497 1.3868 0.8962   -0.6617 -1.2679 0.8962
H6 -0.3497 1.3868 -0.8962   -0.6617 -1.2679 -0.8962
H7 1.8361 0.1337 0.8875   -1.4596 1.1219 0.8875
H8 1.8361 0.1337 -0.8875   -1.4596 1.1219 -0.8875
H9 3.3101 1.9941 0.0000   -3.7978 0.7139 0.0000
H10 1.9239 2.6749 -0.8922   -3.2161 -0.7167 -0.8922
H11 1.9239 2.6749 0.8922   -3.2161 -0.7167 0.8922
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5382 2.5371 2.0203 1.0938 1.0938 2.1669 2.1669 3.4969 2.7872 2.7872
C2 1.5382 1.5562 2.9528 2.1910 2.1910 1.0990 1.0990 2.1980 2.1982 2.1982
C3 2.5371 1.5562 4.3676 2.8102 2.8102 2.1920 2.1920 1.0993 1.1000 1.1000
Br4 2.0203 2.9528 4.3676 2.5480 2.5480 3.0938 3.0938 5.1498 4.6818 4.6818
H5 1.0938 2.1910 2.8102 2.5480 1.7923 2.5195 3.0870 3.8165 3.1665 2.6131
H6 1.0938 2.1910 2.8102 2.5480 1.7923 3.0870 2.5195 3.8165 2.6131 3.1665
H7 2.1669 1.0990 2.1920 3.0938 2.5195 3.0870 1.7750 2.5340 3.1037 2.5427
H8 2.1669 1.0990 2.1920 3.0938 3.0870 2.5195 1.7750 2.5340 2.5427 3.1037
H9 3.4969 2.1980 1.0993 5.1498 3.8165 3.8165 2.5340 2.5340 1.7835 1.7835
H10 2.7872 2.1982 1.1000 4.6818 3.1665 2.6131 3.1037 2.5427 1.7835 1.7843
H11 2.7872 2.1982 1.1000 4.6818 2.6131 3.1665 2.5427 3.1037 1.7835 1.7843
Maximum atom distance is 5.1498Å 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 110.147 C2 C1 Br4 111.436
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.374 C1 C2 H8 109.374
C2 C1 H5 111.584 C2 C1 H6 111.584
C2 C3 H9 110.555 C2 C3 H10 110.525
C2 C3 H11 110.525 C3 C2 H7 110.093
C3 C2 H8 110.093 Br4 C1 H5 105.953
Br4 C1 H6 105.953 H5 C1 H6 110.040
H7 C2 H8 107.718 H9 C3 H10 108.381
H9 C3 H11 108.381 H10 C3 H11 108.397

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