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Geometry for CH3CHBrCH3 (i-propyl bromide) 1A' CS

1910171554
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 INChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N

QCISD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9371 -0.4347 0.0000   -0.9435 0.0000 0.4206
Br2 -0.6941 0.7668 0.0000   1.0342 0.0000 -0.0192
H3 1.7810 0.2619 0.0000   -0.9731 0.0000 1.5145
C4 0.9371 -1.2889 1.2810   -1.5873 1.2810 -0.1408
C5 0.9371 -1.2889 -1.2810   -1.5873 -1.2810 -0.1408
H6 0.0535 -1.9410 1.3004   -1.4981 1.3004 -1.2354
H7 1.8423 -1.9162 1.2973   -2.6550 1.2973 0.1291
H8 0.9274 -0.6559 2.1775   -1.1039 2.1775 0.2679
H9 0.0535 -1.9410 -1.3004   -1.4981 -1.3004 -1.2354
H10 1.8423 -1.9162 -1.2973   -2.6550 -1.2973 0.1291
H11 0.9274 -0.6559 -2.1775   -1.1039 -2.1775 0.2679
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0259 1.0943 1.5396 1.5396 2.1774 2.1673 2.1887 2.1774 2.1673 2.1887
Br2 2.0259 2.5261 2.9202 2.9202 3.0956 3.9134 3.0652 3.0956 3.9134 3.0652
H3 1.0943 2.5261 2.1813 2.1813 3.0868 2.5359 2.5125 3.0868 2.5359 2.5125
C4 1.5396 2.9202 2.1813 2.5619 1.0984 1.1015 1.0975 2.8053 2.8036 3.5159
C5 1.5396 2.9202 2.1813 2.5619 2.8053 2.8036 3.5159 1.0984 1.1015 1.0975
H6 2.1774 3.0956 3.0868 1.0984 2.8053 1.7890 1.7846 2.6008 3.1541 3.8094
H7 2.1673 3.9134 2.5359 1.1015 2.8036 1.7890 1.7889 3.1541 2.5945 3.8078
H8 2.1887 3.0652 2.5125 1.0975 3.5159 1.7846 1.7889 3.8094 3.8078 4.3550
H9 2.1774 3.0956 3.0868 2.8053 1.0984 2.6008 3.1541 3.8094 1.7890 1.7846
H10 2.1673 3.9134 2.5359 2.8036 1.1015 3.1541 2.5945 3.8078 1.7890 1.7889
H11 2.1887 3.0652 2.5125 3.5159 1.0975 3.8094 3.8078 4.3550 1.7846 1.7889
Maximum atom distance is 4.3550Å between atoms H8 and H11.
picture of i-propyl bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 C4 109.210 Br2 C1 C5 109.210
C4 C1 C5 112.607
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.129 C1 C4 H7 109.165
C1 C4 H8 111.080 C1 C5 H9 110.129
C1 C5 H10 109.165 C1 C5 H11 111.080
Br2 C1 H3 104.087 H3 C1 C4 110.681
H3 C1 C5 110.681 H6 C4 H7 108.825
H6 C4 H8 108.719 H7 C4 H8 108.881
H9 C5 H10 108.825 H9 C5 H11 108.719
H10 C5 H11 108.881

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