return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9203 -0.4447 0.0000   -0.9383 0.0000 0.4054
Br2 -0.6830 0.7611 0.0000   1.0225 0.0000 -0.0189
H3 1.7607 0.2767 0.0000   -0.9422 0.0000 1.5129
C4 0.9203 -1.2735 1.2758   -1.5652 1.2758 -0.1367
C5 0.9203 -1.2735 -1.2758   -1.5652 -1.2758 -0.1367
H6 0.0415 -1.9481 1.3126   -1.5008 1.3126 -1.2427
H7 1.8379 -1.9006 1.3033   -2.6397 1.3033 0.1474
H8 0.9100 -0.6349 2.1792   -1.0754 2.1792 0.2731
H9 0.0415 -1.9481 -1.3126   -1.5008 -1.3126 -1.2427
H10 1.8379 -1.9006 -1.3033   -2.6397 -1.3033 0.1474
H11 0.9100 -0.6349 -2.1792   -1.0754 -2.1792 0.2731
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0061 1.1076 1.5213 1.5213 2.1807 2.1587 2.1875 2.1807 2.1587 2.1875
Br2 2.0061 2.4912 2.8875 2.8875 3.0964 3.8907 3.0390 3.0964 3.8907 3.0390
H3 1.1076 2.4912 2.1765 2.1765 3.1030 2.5387 2.5107 3.1030 2.5387 2.5107
C4 1.5213 2.8875 2.1765 2.5515 1.1085 1.1117 1.1064 2.8155 2.8083 3.5135
C5 1.5213 2.8875 2.1765 2.5515 2.8155 2.8083 3.5135 1.1085 1.1117 1.1064
H6 2.1807 3.0964 3.1030 1.1085 2.8155 1.7971 1.7972 2.6252 3.1737 3.8303
H7 2.1587 3.8907 2.5387 1.1117 2.8083 1.7971 1.7972 3.1737 2.6066 3.8198
H8 2.1875 3.0390 2.5107 1.1064 3.5135 1.7972 1.7972 3.8303 3.8198 4.3584
H9 2.1807 3.0964 3.1030 2.8155 1.1085 2.6252 3.1737 3.8303 1.7971 1.7972
H10 2.1587 3.8907 2.5387 2.8083 1.1117 3.1737 2.6066 3.8198 1.7971 1.7972
H11 2.1875 3.0390 2.5107 3.5135 1.1064 3.8303 3.8198 4.3584 1.7972 1.7972
Maximum atom distance is 4.3584Å 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 109.114 Br2 C1 C5 109.114
C4 C1 C5 113.982
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.064 C1 C4 H7 109.151
C1 C4 H8 111.738 C1 C5 H9 111.064
C1 C5 H10 109.151 C1 C5 H11 111.738
Br2 C1 H3 102.410 H3 C1 C4 110.783
H3 C1 C5 110.783 H6 C4 H7 108.073
H6 C4 H8 108.466 H7 C4 H8 108.241
H9 C5 H10 108.073 H9 C5 H11 108.466
H10 C5 H11 108.241

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