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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

HF/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9053 -0.4400 0.0000   -0.5893 -0.6872 -0.4400
Br2 -0.6719 0.7578 0.0000   0.4374 0.5100 0.7578
H3 1.7322 0.2505 0.0000   -1.1276 -1.3149 0.2505
C4 0.9053 -1.2695 1.2689   0.3740 -1.5132 -1.2695
C5 0.9053 -1.2695 -1.2689   -1.5526 0.1388 -1.2695
H6 0.0400 -1.9181 1.3091   0.9677 -0.8825 -1.9181
H7 1.7974 -1.8880 1.2859   -0.1939 -2.2014 -1.8880
H8 0.9071 -0.6433 2.1496   1.0413 -2.0879 -0.6433
H9 0.0400 -1.9181 -1.3091   -1.0198 0.8218 -1.9181
H10 1.7974 -1.8880 -1.2859   -2.1461 -0.5274 -1.8880
H11 0.9071 -0.6433 -2.1496   -2.2223 0.7107 -0.6433
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9804 1.0772 1.5160 1.5160 2.1558 2.1322 2.1592 2.1558 2.1322 2.1592
Br2 1.9804 2.4570 2.8648 2.8648 3.0628 3.8407 3.0128 3.0628 3.8407 3.0128
H3 1.0772 2.4570 2.1457 2.1457 3.0463 2.4962 2.4699 3.0463 2.4962 2.4699
C4 1.5160 2.8648 2.1457 2.5379 1.0822 1.0857 1.0806 2.7957 2.7759 3.4754
C5 1.5160 2.8648 2.1457 2.5379 2.7957 2.7759 3.4754 1.0822 1.0857 1.0806
H6 2.1558 3.0628 3.0463 1.0822 2.7957 1.7578 1.7560 2.6182 3.1342 3.7868
H7 2.1322 3.8407 2.4962 1.0857 2.7759 1.7578 1.7573 3.1342 2.5717 3.7609
H8 2.1592 3.0128 2.4699 1.0806 3.4754 1.7560 1.7573 3.7868 3.7609 4.2993
H9 2.1558 3.0628 3.0463 2.7957 1.0822 2.6182 3.1342 3.7868 1.7578 1.7560
H10 2.1322 3.8407 2.4962 2.7759 1.0857 3.1342 2.5717 3.7609 1.7578 1.7573
H11 2.1592 3.0128 2.4699 3.4754 1.0806 3.7868 3.7609 4.2993 1.7560 1.7573
Maximum atom distance is 4.2993Å 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 109.324 Br2 C1 C5 109.324
C4 C1 C5 113.655
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.040 C1 C4 H7 108.953
C1 C4 H8 111.415 C1 C5 H9 111.040
C1 C5 H10 108.953 C1 C5 H11 111.415
Br2 C1 H3 102.925 H3 C1 C4 110.530
H3 C1 C5 110.530 H6 C4 H7 108.358
H6 C4 H8 108.567 H7 C4 H8 108.424
H9 C5 H10 108.358 H9 C5 H11 108.567
H10 C5 H11 108.424

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