return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CHBrCH3 (i-propyl bromide) 1A' CS

1910171554
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 INChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N

B97D3/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4513 -0.9310 0.0000   0.0207 0.4508 -0.9310
Br2 -0.0657 1.0258 0.0000   -0.0030 -0.0657 1.0258
H3 1.5435 -0.8784 0.0000   0.0706 1.5419 -0.8784
C4 -0.0657 -1.5768 1.2756   1.2712 -0.1240 -1.5768
C5 -0.0657 -1.5768 -1.2756   -1.2772 -0.0073 -1.5768
H6 -1.1609 -1.5542 1.3097   1.2552 -1.2196 -1.5542
H7 0.2576 -2.6280 1.2991   1.3095 0.1979 -2.6280
H8 0.3226 -1.0761 2.1676   2.1801 0.2230 -1.0761
H9 -1.1609 -1.5542 -1.3097   -1.3614 -1.0998 -1.5542
H10 0.2576 -2.6280 -1.2991   -1.2859 0.3168 -2.6280
H11 0.3226 -1.0761 -2.1676   -2.1506 0.4214 -1.0761
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0239 1.0935 1.5204 1.5204 2.1686 2.1459 2.1763 2.1686 2.1459 2.1763
Br2 2.0239 2.4932 2.8984 2.8984 3.0937 3.8914 3.0443 3.0937 3.8914 3.0443
H3 1.0935 2.4932 2.1690 2.1690 3.0799 2.5303 2.4957 3.0799 2.5303 2.4957
C4 1.5204 2.8984 2.1690 2.5511 1.0959 1.1001 1.0942 2.8077 2.7997 3.5010
C5 1.5204 2.8984 2.1690 2.5511 2.8077 2.7997 3.5010 1.0959 1.1001 1.0942
H6 2.1686 3.0937 3.0799 1.0959 2.8077 1.7792 1.7792 2.6193 3.1576 3.8106
H7 2.1459 3.8914 2.5303 1.1001 2.7997 1.7792 1.7796 3.1576 2.5981 3.7988
H8 2.1763 3.0443 2.4957 1.0942 3.5010 1.7792 1.7796 3.8106 3.7988 4.3353
H9 2.1686 3.0937 3.0799 2.8077 1.0959 2.6193 3.1576 3.8106 1.7792 1.7792
H10 2.1459 3.8914 2.5303 2.7997 1.1001 3.1576 2.5981 3.7988 1.7792 1.7796
H11 2.1763 3.0443 2.4957 3.5010 1.0942 3.8106 3.7988 4.3353 1.7792 1.7796
Maximum atom distance is 4.3353Å 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 109.312 Br2 C1 C5 109.312
C4 C1 C5 113.645
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.818 C1 C4 H7 109.077
C1 C4 H8 111.533 C1 C5 H9 110.818
C1 C5 H10 109.077 C1 C5 H11 111.533
Br2 C1 H3 102.791 H3 C1 C4 110.608
H3 C1 C5 110.608 H6 C4 H7 108.324
H6 C4 H8 108.590 H7 C4 H8 108.415
H9 C5 H10 108.324 H9 C5 H11 108.590
H10 C5 H11 108.415

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