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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

MP4/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8657 0.0000   -0.5773 -0.6451 0.0000
C2 1.5317 0.7093 0.0000   -1.6143 0.4930 0.0000
C3 2.2110 2.1108 0.0000   -3.0552 -0.0984 0.0000
Br4 -0.9306 -0.9297 0.0000   1.3135 0.0721 0.0000
H5 -0.3498 1.3868 0.8966   -0.6642 -1.2666 0.8966
H6 -0.3498 1.3868 -0.8966   -0.6642 -1.2666 -0.8966
H7 1.8405 0.1403 0.8882   -1.4650 1.1229 0.8882
H8 1.8405 0.1403 -0.8882   -1.4650 1.1229 -0.8882
H9 3.3053 2.0090 0.0000   -3.8027 0.7073 0.0000
H10 1.9145 2.6810 -0.8927   -3.2145 -0.7209 -0.8927
H11 1.9145 2.6810 0.8927   -3.2145 -0.7209 0.8927
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5396 2.5375 2.0222 1.0944 1.0944 2.1686 2.1686 3.4975 2.7852 2.7852
C2 1.5396 1.5575 2.9579 2.1915 2.1915 1.0991 1.0991 2.1989 2.1980 2.1980
C3 2.5375 1.5575 4.3720 2.8082 2.8082 2.1930 2.1930 1.0991 1.0999 1.0999
Br4 2.0222 2.9579 4.3720 2.5509 2.5509 3.1005 3.1005 5.1555 4.6828 4.6828
H5 1.0944 2.1915 2.8082 2.5509 1.7931 2.5202 3.0882 3.8146 3.1628 2.6081
H6 1.0944 2.1915 2.8082 2.5509 1.7931 3.0882 2.5202 3.8146 2.6081 3.1628
H7 2.1686 1.0991 2.1930 3.1005 2.5202 3.0882 1.7765 2.5351 3.1036 2.5417
H8 2.1686 1.0991 2.1930 3.1005 3.0882 2.5202 1.7765 2.5351 2.5417 3.1036
H9 3.4975 2.1989 1.0991 5.1555 3.8146 3.8146 2.5351 2.5351 1.7840 1.7840
H10 2.7852 2.1980 1.0999 4.6828 3.1628 2.6081 3.1036 2.5417 1.7840 1.7854
H11 2.7852 2.1980 1.0999 4.6828 2.6081 3.1628 2.5417 3.1036 1.7840 1.7854
Maximum atom distance is 5.1555Å 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 110.029 C2 C1 Br4 111.569
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 111.491 C2 C1 H6 111.491
C2 C3 H9 110.544 C2 C3 H10 110.419
C2 C3 H11 110.419 C3 C2 H7 110.075
C3 C2 H8 110.075 Br4 C1 H5 106.000
Br4 C1 H6 106.000 H5 C1 H6 110.012
H7 C2 H8 107.827 H9 C3 H10 108.444
H9 C3 H11 108.444 H10 C3 H11 108.504

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