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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

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4526 -0.9016 0.0000   -0.9217 0.0000 0.4102
Br2 -0.0655 1.0032 0.0000   1.0051 0.0000 -0.0187
H3 1.5416 -0.8647 0.0000   -0.9355 0.0000 1.4997
C4 -0.0655 -1.5450 1.2669   -1.5403 1.2669 -0.1374
C5 -0.0655 -1.5450 -1.2669   -1.5403 -1.2669 -0.1374
H6 -1.1569 -1.5176 1.2956   -1.4621 1.2956 -1.2263
H7 0.2533 -2.5921 1.3023   -2.6011 1.3023 0.1323
H8 0.3145 -1.0385 2.1549   -1.0521 2.1549 0.2658
H9 -1.1569 -1.5176 -1.2956   -1.4621 -1.2956 -1.2263
H10 0.2533 -2.5921 -1.3023   -2.6011 -1.3023 0.1323
H11 0.3145 -1.0385 -2.1549   -1.0521 -2.1549 0.2658
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9740 1.0896 1.5124 1.5124 2.1560 2.1432 2.1636 2.1560 2.1432 2.1636
Br2 1.9740 2.4641 2.8457 2.8457 3.0371 3.8371 2.9927 3.0371 3.8371 2.9927
H3 1.0896 2.4641 2.1566 2.1566 3.0638 2.5179 2.4859 3.0638 2.5179 2.4859
C4 1.5124 2.8457 2.1566 2.5337 1.0921 1.0951 1.0906 2.7853 2.7926 3.4798
C5 1.5124 2.8457 2.1566 2.5337 2.7853 2.7926 3.4798 1.0921 1.0951 1.0906
H6 2.1560 3.0371 3.0638 1.0921 2.7853 1.7729 1.7700 2.5911 3.1451 3.7816
H7 2.1432 3.8371 2.5179 1.0951 2.7926 1.7729 1.7732 3.1451 2.6045 3.7907
H8 2.1636 2.9927 2.4859 1.0906 3.4798 1.7700 1.7732 3.7816 3.7907 4.3098
H9 2.1560 3.0371 3.0638 2.7853 1.0921 2.5911 3.1451 3.7816 1.7729 1.7700
H10 2.1432 3.8371 2.5179 2.7926 1.0951 3.1451 2.6045 3.7907 1.7729 1.7732
H11 2.1636 2.9927 2.4859 3.4798 1.0906 3.7816 3.7907 4.3098 1.7700 1.7732
Maximum atom distance is 4.3098Å 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 108.697 Br2 C1 C5 108.697
C4 C1 C5 113.786
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.714 C1 C4 H7 109.517
C1 C4 H8 111.413 C1 C5 H9 110.714
C1 C5 H10 109.517 C1 C5 H11 111.413
Br2 C1 H3 103.273 H3 C1 C4 110.905
H3 C1 C5 110.905 H6 C4 H7 108.306
H6 C4 H8 108.372 H7 C4 H8 108.437
H9 C5 H10 108.306 H9 C5 H11 108.372
H10 C5 H11 108.437

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