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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9102 -0.4315 0.0000   -0.0431 -0.9091 -0.4315
Br2 -0.6755 0.7579 0.0000   0.0320 0.6748 0.7579
H3 1.7626 0.2680 0.0000   -0.0834 -1.7606 0.2680
C4 0.9102 -1.2719 1.2753   1.2308 -0.9695 -1.2719
C5 0.9102 -1.2719 -1.2753   -1.3170 -0.8488 -1.2719
H6 0.0229 -1.9288 1.3081   1.3056 -0.0848 -1.9288
H7 1.8170 -1.9065 1.2938   1.2063 -1.8762 -1.9065
H8 0.9088 -0.6354 2.1759   2.1304 -1.0107 -0.6354
H9 0.0229 -1.9288 -1.3081   -1.3078 0.0390 -1.9288
H10 1.8170 -1.9065 -1.2938   -1.3783 -1.7538 -1.9065
H11 0.9088 -0.6354 -2.1759   -2.2164 -0.8048 -0.6354
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9822 1.1027 1.5273 1.5273 2.1772 2.1614 2.1854 2.1772 2.1614 2.1854
Br2 1.9822 2.4868 2.8741 2.8741 3.0687 3.8711 3.0308 3.0687 3.8711 3.0308
H3 1.1027 2.4868 2.1735 2.1735 3.0925 2.5308 2.5059 3.0925 2.5308 2.5059
C4 1.5273 2.8741 2.1735 2.5507 1.1045 1.1070 1.1027 2.8095 2.7974 3.5094
C5 1.5273 2.8741 2.1735 2.5507 2.8095 2.7974 3.5094 1.1045 1.1070 1.1027
H6 2.1772 3.0687 3.0925 1.1045 2.8095 1.7943 1.7918 2.6163 3.1606 3.8204
H7 2.1614 3.8711 2.5308 1.1070 2.7974 1.7943 1.7940 3.1606 2.5875 3.8051
H8 2.1854 3.0308 2.5059 1.1027 3.5094 1.7918 1.7940 3.8204 3.8051 4.3517
H9 2.1772 3.0687 3.0925 2.8095 1.1045 2.6163 3.1606 3.8204 1.7943 1.7918
H10 2.1614 3.8711 2.5308 2.7974 1.1070 3.1606 2.5875 3.8051 1.7943 1.7940
H11 2.1854 3.0308 2.5059 3.5094 1.1027 3.8204 3.8051 4.3517 1.7918 1.7940
Maximum atom distance is 4.3517Å 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 109.278 Br2 C1 C5 109.278
C4 C1 C5 113.238
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.614 C1 C4 H7 109.227
C1 C4 H8 111.370 C1 C5 H9 110.614
C1 C5 H10 109.227 C1 C5 H11 111.370
Br2 C1 H3 103.753 H3 C1 C4 110.428
H3 C1 C5 110.428 H6 C4 H7 108.458
H6 C4 H8 108.543 H7 C4 H8 108.558
H9 C5 H10 108.458 H9 C5 H11 108.543
H10 C5 H11 108.558

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