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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/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4548 -0.9094 0.0000   -0.9295 0.0000 0.4120
Br2 -0.0659 1.0117 0.0000   1.0136 0.0000 -0.0188
H3 1.5425 -0.8759 0.0000   -0.9466 0.0000 1.5001
C4 -0.0659 -1.5589 1.2715   -1.5541 1.2715 -0.1383
C5 -0.0659 -1.5589 -1.2715   -1.5541 -1.2715 -0.1383
H6 -1.1550 -1.5237 1.2990   -1.4683 1.2990 -1.2246
H7 0.2491 -2.6050 1.2982   -2.6137 1.2982 0.1277
H8 0.3193 -1.0562 2.1568   -1.0699 2.1568 0.2699
H9 -1.1550 -1.5237 -1.2990   -1.4683 -1.2990 -1.2246
H10 0.2491 -2.6050 -1.2982   -2.6137 -1.2982 0.1277
H11 0.3193 -1.0562 -2.1568   -1.0699 -2.1568 0.2699
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9903 1.0883 1.5197 1.5197 2.1578 2.1454 2.1661 2.1578 2.1454 2.1661
Br2 1.9903 2.4799 2.8678 2.8678 3.0498 3.8555 3.0127 3.0498 3.8555 3.0127
H3 1.0883 2.4799 2.1611 2.1611 3.0633 2.5196 2.4861 3.0633 2.5196 2.4861
C4 1.5197 2.8678 2.1611 2.5430 1.0900 1.0928 1.0886 2.7919 2.7923 3.4863
C5 1.5197 2.8678 2.1611 2.5430 2.7919 2.7923 3.4863 1.0900 1.0928 1.0886
H6 2.1578 3.0498 3.0633 1.0900 2.7919 1.7722 1.7686 2.5981 3.1443 3.7862
H7 2.1454 3.8555 2.5196 1.0928 2.7923 1.7722 1.7723 3.1443 2.5965 3.7870
H8 2.1661 3.0127 2.4861 1.0886 3.4863 1.7686 1.7723 3.7862 3.7870 4.3137
H9 2.1578 3.0498 3.0633 2.7919 1.0900 2.5981 3.1443 3.7862 1.7722 1.7686
H10 2.1454 3.8555 2.5196 2.7923 1.0928 3.1443 2.5965 3.7870 1.7722 1.7723
H11 2.1661 3.0127 2.4861 3.4863 1.0886 3.7862 3.7870 4.3137 1.7686 1.7723
Maximum atom distance is 4.3137Å 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 108.836 Br2 C1 C5 108.836
C4 C1 C5 113.574
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.468 C1 C4 H7 109.320
C1 C4 H8 111.213 C1 C5 H9 110.468
C1 C5 H10 109.320 C1 C5 H11 111.213
Br2 C1 H3 103.401 H3 C1 C4 110.831
H3 C1 C5 110.831 H6 C4 H7 108.558
H6 C4 H8 108.551 H7 C4 H8 108.671
H9 C5 H10 108.558 H9 C5 H11 108.551
H10 C5 H11 108.671

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