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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

MP2=FULL/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8583 0.0000   -0.5706 -0.6412 0.0000
C2 1.5244 0.7038 0.0000   -1.6066 0.4877 0.0000
C3 2.2025 2.0981 0.0000   -3.0401 -0.1030 0.0000
Br4 -0.9269 -0.9235 0.0000   1.3064 0.0736 0.0000
H5 -0.3470 1.3796 0.8924   -0.6580 -1.2612 0.8924
H6 -0.3470 1.3796 -0.8924   -0.6580 -1.2612 -0.8924
H7 1.8324 0.1362 0.8842   -1.4593 1.1165 0.8842
H8 1.8324 0.1362 -0.8842   -1.4593 1.1165 -0.8842
H9 3.2926 1.9957 0.0000   -3.7864 0.6983 0.0000
H10 1.9092 2.6677 -0.8885   -3.1997 -0.7235 -0.8885
H11 1.9092 2.6677 0.8885   -3.1997 -0.7235 0.8885
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5322 2.5274 2.0086 1.0902 1.0902 2.1589 2.1589 3.4835 2.7764 2.7764
C2 1.5322 1.5504 2.9423 2.1806 2.1806 1.0949 1.0949 2.1899 2.1896 2.1896
C3 2.5274 1.5504 4.3501 2.7950 2.7950 2.1835 2.1835 1.0950 1.0954 1.0954
Br4 2.0086 2.9423 4.3501 2.5371 2.5371 3.0852 3.0852 5.1310 4.6616 4.6616
H5 1.0902 2.1806 2.7950 2.5371 1.7847 2.5091 3.0744 3.7977 3.1498 2.5980
H6 1.0902 2.1806 2.7950 2.5371 1.7847 3.0744 2.5091 3.7977 2.5980 3.1498
H7 2.1589 1.0949 2.1835 3.0852 2.5091 3.0744 1.7683 2.5243 3.0914 2.5327
H8 2.1589 1.0949 2.1835 3.0852 3.0744 2.5091 1.7683 2.5243 2.5327 3.0914
H9 3.4835 2.1899 1.0950 5.1310 3.7977 3.7977 2.5243 2.5243 1.7763 1.7763
H10 2.7764 2.1896 1.0954 4.6616 3.1498 2.5980 3.0914 2.5327 1.7763 1.7771
H11 2.7764 2.1896 1.0954 4.6616 2.5980 3.1498 2.5327 3.0914 1.7763 1.7771
Maximum atom distance is 5.1310Å 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 110.149 C2 C1 Br4 111.696
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.399 C1 C2 H8 109.399
C2 C1 H5 111.401 C2 C1 H6 111.401
C2 C3 H9 110.571 C2 C3 H10 110.520
C2 C3 H11 110.520 C3 C2 H7 110.072
C3 C2 H8 110.072 Br4 C1 H5 106.099
Br4 C1 H6 106.099 H5 C1 H6 109.884
H7 C2 H8 107.708 H9 C3 H10 108.371
H9 C3 H11 108.371 H10 C3 H11 108.412

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