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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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4494 -0.9267 0.0000   0.0206 0.4489 -0.9267
Br2 -0.0655 1.0224 0.0000   -0.0030 -0.0654 1.0224
H3 1.5394 -0.8741 0.0000   0.0705 1.5378 -0.8741
C4 -0.0655 -1.5719 1.2725   1.2682 -0.1237 -1.5719
C5 -0.0655 -1.5719 -1.2725   -1.2742 -0.0071 -1.5719
H6 -1.1586 -1.5505 1.3072   1.2527 -1.2173 -1.5505
H7 0.2576 -2.6208 1.2957   1.3061 0.1980 -2.6208
H8 0.3215 -1.0720 2.1630   2.1755 0.2221 -1.0720
H9 -1.1586 -1.5505 -1.3072   -1.3589 -1.0975 -1.5505
H10 0.2576 -2.6208 -1.2957   -1.2825 0.3167 -2.6208
H11 0.3215 -1.0720 -2.1630   -2.1460 0.4203 -1.0720
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0159 1.0912 1.5168 1.5168 2.1641 2.1415 2.1717 2.1641 2.1415 2.1717
Br2 2.0159 2.4844 2.8896 2.8896 3.0860 3.8802 3.0356 3.0860 3.8802 3.0356
H3 1.0912 2.4844 2.1637 2.1637 3.0733 2.5244 2.4902 3.0733 2.5244 2.4902
C4 1.5168 2.8896 2.1637 2.5450 1.0939 1.0978 1.0921 2.8018 2.7929 3.4932
C5 1.5168 2.8896 2.1637 2.5450 2.8018 2.7929 3.4932 1.0939 1.0978 1.0921
H6 2.1641 3.0860 3.0733 1.0939 2.8018 1.7753 1.7754 2.6143 3.1506 3.8029
H7 2.1415 3.8802 2.5244 1.0978 2.7929 1.7753 1.7763 3.1506 2.5914 3.7902
H8 2.1717 3.0356 2.4902 1.0921 3.4932 1.7754 1.7763 3.8029 3.7902 4.3260
H9 2.1641 3.0860 3.0733 2.8018 1.0939 2.6143 3.1506 3.8029 1.7753 1.7754
H10 2.1415 3.8802 2.5244 2.7929 1.0978 3.1506 2.5914 3.7902 1.7753 1.7763
H11 2.1717 3.0356 2.4902 3.4932 1.0921 3.8029 3.7902 4.3260 1.7754 1.7763
Maximum atom distance is 4.3260Å 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 108.940 Br2 C1 C5 108.940
C4 C1 C5 114.057
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.945 C1 C4 H7 108.920
C1 C4 H8 111.658 C1 C5 H9 110.945
C1 C5 H10 108.920 C1 C5 H11 111.658
Br2 C1 H3 102.038 H3 C1 C4 111.072
H3 C1 C5 111.072 H6 C4 H7 108.189
H6 C4 H8 108.620 H7 C4 H8 108.414
H9 C5 H10 108.189 H9 C5 H11 108.620
H10 C5 H11 108.414

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