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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

mPW1PW91/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4626 -0.9123 0.0000   0.0214 0.4621 -0.9123
Br2 -0.0668 1.0170 0.0000   -0.0031 -0.0667 1.0170
H3 1.5531 -0.8857 0.0000   0.0720 1.5514 -0.8857
C4 -0.0668 -1.5671 1.2663   1.2618 -0.1254 -1.5671
C5 -0.0668 -1.5671 -1.2663   -1.2680 -0.0080 -1.5671
H6 -1.1597 -1.5298 1.2837   1.2285 -1.2179 -1.5298
H7 0.2493 -2.6175 1.2886   1.2988 0.1893 -2.6175
H8 0.3148 -1.0674 2.1600   2.1723 0.2143 -1.0674
H9 -1.1597 -1.5298 -1.2837   -1.3361 -1.0989 -1.5298
H10 0.2493 -2.6175 -1.2886   -1.2757 0.3088 -2.6175
H11 0.3148 -1.0674 -2.1600   -2.1431 0.4146 -1.0674
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0006 1.0908 1.5207 1.5207 2.1589 2.1480 2.1706 2.1589 2.1480 2.1706
Br2 2.0006 2.4989 2.8777 2.8777 3.0543 3.8691 3.0259 3.0543 3.8691 3.0259
H3 1.0908 2.4989 2.1660 2.1660 3.0695 2.5218 2.4964 3.0695 2.5218 2.4964
C4 1.5207 2.8777 2.1660 2.5326 1.0937 1.0972 1.0927 2.7746 2.7805 3.4835
C5 1.5207 2.8777 2.1660 2.5326 2.7746 2.7805 3.4835 1.0937 1.0972 1.0927
H6 2.1589 3.0543 3.0695 1.0937 2.7746 1.7800 1.7764 2.5674 3.1281 3.7745
H7 2.1480 3.8691 2.5218 1.0972 2.7805 1.7800 1.7794 3.1281 2.5773 3.7815
H8 2.1706 3.0259 2.4964 1.0927 3.4835 1.7764 1.7794 3.7745 3.7815 4.3200
H9 2.1589 3.0543 3.0695 2.7746 1.0937 2.5674 3.1281 3.7745 1.7800 1.7764
H10 2.1480 3.8691 2.5218 2.7805 1.0972 3.1281 2.5773 3.7815 1.7800 1.7794
H11 2.1706 3.0259 2.4964 3.4835 1.0927 3.7745 3.7815 4.3200 1.7764 1.7794
Maximum atom distance is 4.3200Å 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 108.851 Br2 C1 C5 108.851
C4 C1 C5 112.759
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.269 C1 C4 H7 109.201
C1 C4 H8 111.262 C1 C5 H9 110.269
C1 C5 H10 109.201 C1 C5 H11 111.262
Br2 C1 H3 103.947 H3 C1 C4 111.008
H3 C1 C5 111.008 H6 C4 H7 108.673
H6 C4 H8 108.684 H7 C4 H8 108.697
H9 C5 H10 108.673 H9 C5 H11 108.684
H10 C5 H11 108.697

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