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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8308 0.0000   -0.5614 -0.6124 0.0000
C2 1.5126 0.6570 0.0000   -1.5590 0.5379 0.0000
C3 2.2183 2.0168 0.0000   -2.9980 0.0124 0.0000
Br4 -0.9289 -0.8859 0.0000   1.2834 0.0253 0.0000
H5 -0.3483 1.3681 0.8960   -0.6678 -1.2439 0.8960
H6 -0.3483 1.3681 -0.8960   -0.6678 -1.2439 -0.8960
H7 1.8097 0.0704 0.8865   -1.3816 1.1710 0.8865
H8 1.8097 0.0704 -0.8865   -1.3816 1.1710 -0.8865
H9 3.3130 1.8906 0.0000   -3.7197 0.8452 0.0000
H10 1.9458 2.6062 -0.8921   -3.1955 -0.6062 -0.8921
H11 1.9458 2.6062 0.8921   -3.1955 -0.6062 0.8921
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5226 2.5154 1.9520 1.1013 1.1013 2.1538 2.1538 3.4784 2.7810 2.7810
C2 1.5226 1.5320 2.8882 2.1844 2.1844 1.1037 1.1037 2.1825 2.1870 2.1870
C3 2.5154 1.5320 4.2815 2.7948 2.7948 2.1774 2.1774 1.1020 1.1034 1.1034
Br4 1.9520 2.8882 4.2815 2.4941 2.4941 3.0333 3.0333 5.0699 4.6104 4.6104
H5 1.1013 2.1844 2.7948 2.4941 1.7919 2.5181 3.0852 3.8054 3.1612 2.6069
H6 1.1013 2.1844 2.7948 2.4941 1.7919 3.0852 2.5181 3.8054 2.6069 3.1612
H7 2.1538 1.1037 2.1774 3.0333 2.5181 3.0852 1.7730 2.5217 3.1004 2.5394
H8 2.1538 1.1037 2.1774 3.0333 3.0852 2.5181 1.7730 2.5217 2.5394 3.1004
H9 3.4784 2.1825 1.1020 5.0699 3.8054 3.8054 2.5217 2.5217 1.7825 1.7825
H10 2.7810 2.1870 1.1034 4.6104 3.1612 2.6069 3.1004 2.5394 1.7825 1.7843
H11 2.7810 2.1870 1.1034 4.6104 2.6069 3.1612 2.5394 3.1004 1.7825 1.7843
Maximum atom distance is 5.0699Å 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 110.867 C2 C1 Br4 111.860
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.150 C1 C2 H8 109.150
C2 C1 H5 111.712 C2 C1 H6 111.712
C2 C3 H9 110.849 C2 C3 H10 111.125
C2 C3 H11 111.125 C3 C2 H7 110.349
C3 C2 H8 110.349 Br4 C1 H5 106.176
Br4 C1 H6 106.176 H5 C1 H6 108.894
H7 C2 H8 106.879 H9 C3 H10 107.845
H9 C3 H11 107.845 H10 C3 H11 107.906

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