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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

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8443 0.0000   -0.5478 -0.6424 0.0000
C2 1.5135 0.6886 0.0000   -1.5984 0.4582 0.0000
C3 2.2102 2.0569 0.0000   -3.0164 -0.1308 0.0000
Br4 -0.9267 -0.9059 0.0000   1.2929 0.0879 0.0000
H5 -0.3651 1.3628 0.8959   -0.6065 -1.2738 0.8959
H6 -0.3651 1.3628 -0.8959   -0.6065 -1.2738 -0.8959
H7 1.8194 0.1068 0.8842   -1.4536 1.0994 0.8842
H8 1.8194 0.1068 -0.8842   -1.4536 1.0994 -0.8842
H9 3.3035 1.9341 0.0000   -3.7686 0.6721 0.0000
H10 1.9404 2.6471 -0.8902   -3.1941 -0.7550 -0.8902
H11 1.9404 2.6471 0.8902   -3.1941 -0.7550 0.8902
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5215 2.5210 1.9803 1.0977 1.0977 2.1531 2.1531 3.4786 2.7943 2.7943
C2 1.5215 1.5355 2.9150 2.1878 2.1878 1.1017 1.1017 2.1807 2.1933 2.1933
C3 2.5210 1.5355 4.3149 2.8137 2.8137 2.1765 2.1765 1.1002 1.1016 1.1016
Br4 1.9803 2.9150 4.3149 2.5030 2.5030 3.0576 3.0576 5.0951 4.6515 4.6515
H5 1.0977 2.1878 2.8137 2.5030 1.7919 2.5199 3.0852 3.8195 3.1867 2.6391
H6 1.0977 2.1878 2.8137 2.5030 1.7919 3.0852 2.5199 3.8195 2.6391 3.1867
H7 2.1531 1.1017 2.1765 3.0576 2.5199 3.0852 1.7684 2.5146 3.1010 2.5432
H8 2.1531 1.1017 2.1765 3.0576 3.0852 2.5199 1.7684 2.5146 2.5432 3.1010
H9 3.4786 2.1807 1.1002 5.0951 3.8195 3.8195 2.5146 2.5146 1.7774 1.7774
H10 2.7943 2.1933 1.1016 4.6515 3.1867 2.6391 3.1010 2.5432 1.7774 1.7803
H11 2.7943 2.1933 1.1016 4.6515 2.6391 3.1867 2.5432 3.1010 1.7774 1.7803
Maximum atom distance is 5.0951Å 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 111.108 C2 C1 Br4 112.028
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.282 C1 C2 H8 109.282
C2 C1 H5 112.287 C2 C1 H6 112.287
C2 C3 H9 110.572 C2 C3 H10 111.491
C2 C3 H11 111.491 C3 C2 H7 110.155
C3 C2 H8 110.155 Br4 C1 H5 105.176
Br4 C1 H6 105.176 H5 C1 H6 109.416
H7 C2 H8 106.753 H9 C3 H10 107.651
H9 C3 H11 107.651 H10 C3 H11 107.810

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