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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

CCSD(T)/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9136 -0.4303 0.0000   -0.9222 0.0000 0.4114
Br2 -0.6779 0.7576 0.0000   1.0164 0.0000 -0.0192
H3 1.7659 0.2722 0.0000   -0.9462 0.0000 1.5156
C4 0.9136 -1.2719 1.2766   -1.5599 1.2766 -0.1379
C5 0.9136 -1.2719 -1.2766   -1.5599 -1.2766 -0.1379
H6 0.0260 -1.9308 1.3070   -1.4799 1.3070 -1.2404
H7 1.8228 -1.9057 1.2948   -2.6335 1.2948 0.1374
H8 0.9098 -0.6349 2.1783   -1.0748 2.1783 0.2750
H9 0.0260 -1.9308 -1.3070   -1.4799 -1.3070 -1.2404
H10 1.8228 -1.9057 -1.2948   -2.6335 -1.2948 0.1374
H11 0.9098 -0.6349 -2.1783   -1.0748 -2.1783 0.2750
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9859 1.1045 1.5291 1.5291 2.1789 2.1633 2.1879 2.1789 2.1633 2.1879
Br2 1.9859 2.4916 2.8778 2.8778 3.0710 3.8760 3.0339 3.0710 3.8760 3.0339
H3 1.1045 2.4916 2.1773 2.1773 3.0966 2.5344 2.5101 3.0966 2.5344 2.5101
C4 1.5291 2.8778 2.1773 2.5532 1.1058 1.1084 1.1040 2.8101 2.8001 3.5131
C5 1.5291 2.8778 2.1773 2.5532 2.8101 2.8001 3.5131 1.1058 1.1084 1.1040
H6 2.1789 3.0710 3.0966 1.1058 2.8101 1.7970 1.7943 2.6140 3.1620 3.8220
H7 2.1633 3.8760 2.5344 1.1084 2.8001 1.7970 1.7969 3.1620 2.5897 3.8093
H8 2.1879 3.0339 2.5101 1.1040 3.5131 1.7943 1.7969 3.8220 3.8093 4.3565
H9 2.1789 3.0710 3.0966 2.8101 1.1058 2.6140 3.1620 3.8220 1.7970 1.7943
H10 2.1633 3.8760 2.5344 2.8001 1.1084 3.1620 2.5897 3.8093 1.7970 1.7969
H11 2.1879 3.0339 2.5101 3.5131 1.1040 3.8220 3.8093 4.3565 1.7943 1.7969
Maximum atom distance is 4.3565Å 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 109.221 Br2 C1 C5 109.221
C4 C1 C5 113.207
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.541 C1 C4 H7 109.174
C1 C4 H8 111.361 C1 C5 H9 110.541
C1 C5 H10 109.174 C1 C5 H11 111.361
Br2 C1 H3 103.769 H3 C1 C4 110.492
H3 C1 C5 110.492 H6 C4 H7 108.499
H6 C4 H8 108.579 H7 C4 H8 108.622
H9 C5 H10 108.499 H9 C5 H11 108.579
H10 C5 H11 108.622

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