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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 0.8539 0.0000   -0.5670 -0.6385 0.0000
C2 1.5219 0.6360 0.0000   -1.5603 0.5349 0.0000
C3 2.2680 1.9962 0.0000   -3.0213 0.0133 0.0000
Br4 -0.9438 -0.8796 0.0000   1.2898 0.0310 0.0000
H5 -0.3315 1.3836 0.8949   -0.6709 -1.2547 0.8949
H6 -0.3315 1.3836 -0.8949   -0.6709 -1.2547 -0.8949
H7 1.7980 0.0529 0.8845   -1.3795 1.1543 0.8845
H8 1.7980 0.0529 -0.8845   -1.3795 1.1543 -0.8845
H9 3.3510 1.8360 0.0000   -3.7248 0.8523 0.0000
H10 2.0051 2.5796 -0.8892   -3.2122 -0.5974 -0.8892
H11 2.0051 2.5796 0.8892   -3.2122 -0.5974 0.8892
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5374 2.5394 1.9738 1.0915 1.0915 2.1579 2.1579 3.4920 2.7909 2.7909
C2 1.5374 1.5514 2.8942 2.1897 2.1897 1.0948 1.0948 2.1877 2.1912 2.1912
C3 2.5394 1.5514 4.3111 2.8166 2.8166 2.1863 2.1863 1.0948 1.0955 1.0955
Br4 1.9738 2.8942 4.3111 2.5096 2.5096 3.0281 3.0281 5.0814 4.6317 4.6317
H5 1.0915 2.1897 2.8166 2.5096 1.7898 2.5111 3.0776 3.8166 3.1738 2.6249
H6 1.0915 2.1897 2.8166 2.5096 1.7898 3.0776 2.5111 3.8166 2.6249 3.1738
H7 2.1579 1.0948 2.1863 3.0281 2.5111 3.0776 1.7689 2.5246 3.0940 2.5352
H8 2.1579 1.0948 2.1863 3.0281 3.0776 2.5111 1.7689 2.5246 2.5352 3.0940
H9 3.4920 2.1877 1.0948 5.0814 3.8166 3.8166 2.5246 2.5246 1.7762 1.7762
H10 2.7909 2.1912 1.0955 4.6317 3.1738 2.6249 3.0940 2.5352 1.7762 1.7784
H11 2.7909 2.1912 1.0955 4.6317 2.6249 3.1738 2.5352 3.0940 1.7762 1.7784
Maximum atom distance is 5.0814Å 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 110.600 C2 C1 Br4 110.420
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.974 C1 C2 H8 108.974
C2 C1 H5 111.679 C2 C1 H6 111.679
C2 C3 H9 110.333 C2 C3 H10 110.579
C2 C3 H11 110.579 C3 C2 H7 110.225
C3 C2 H8 110.225 Br4 C1 H5 106.321
Br4 C1 H6 106.321 H5 C1 H6 110.149
H7 C2 H8 107.779 H9 C3 H10 108.378
H9 C3 H11 108.378 H10 C3 H11 108.523

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