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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

PBEPBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4484 -0.9206 0.0000   -0.9401 0.0000 0.4060
Br2 -0.0653 1.0202 0.0000   1.0221 0.0000 -0.0187
H3 1.5465 -0.8756 0.0000   -0.9452 0.0000 1.5050
C4 -0.0653 -1.5687 1.2745   -1.5641 1.2745 -0.1368
C5 -0.0653 -1.5687 -1.2745   -1.5641 -1.2745 -0.1368
H6 -1.1648 -1.5511 1.3146   -1.4964 1.3146 -1.2343
H7 0.2599 -2.6234 1.3047   -2.6325 1.3047 0.1400
H8 0.3213 -1.0670 2.1721   -1.0805 2.1721 0.2724
H9 -1.1648 -1.5511 -1.3146   -1.4964 -1.3146 -1.2343
H10 0.2599 -2.6234 -1.3047   -2.6325 -1.3047 0.1400
H11 0.3213 -1.0670 -2.1721   -1.0805 -2.1721 0.2724
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0076 1.0990 1.5193 1.5193 2.1744 2.1534 2.1807 2.1744 2.1534 2.1807
Br2 2.0076 2.4884 2.8856 2.8856 3.0901 3.8838 3.0370 3.0901 3.8838 3.0370
H3 1.0990 2.4884 2.1686 2.1686 3.0880 2.5323 2.5011 3.0880 2.5323 2.5011
C4 1.5193 2.8856 2.1686 2.5490 1.1004 1.1041 1.0986 2.8129 2.8054 3.5043
C5 1.5193 2.8856 2.1686 2.5490 2.8129 2.8054 3.5043 1.1004 1.1041 1.0986
H6 2.1744 3.0901 3.0880 1.1004 2.8129 1.7832 1.7828 2.6291 3.1686 3.8209
H7 2.1534 3.8838 2.5323 1.1041 2.8054 1.7832 1.7829 3.1686 2.6094 3.8098
H8 2.1807 3.0370 2.5011 1.0986 3.5043 1.7828 1.7829 3.8209 3.8098 4.3441
H9 2.1744 3.0901 3.0880 2.8129 1.1004 2.6291 3.1686 3.8209 1.7832 1.7828
H10 2.1534 3.8838 2.5323 2.8054 1.1041 3.1686 2.6094 3.8098 1.7832 1.7829
H11 2.1807 3.0370 2.5011 3.5043 1.0986 3.8209 3.8098 4.3441 1.7828 1.7829
Maximum atom distance is 4.3441Å 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 109.016 Br2 C1 C5 109.016
C4 C1 C5 114.044
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.198 C1 C4 H7 109.318
C1 C4 H8 111.812 C1 C5 H9 111.198
C1 C5 H10 109.318 C1 C5 H11 111.812
Br2 C1 H3 102.480 H3 C1 C4 110.812
H3 C1 C5 110.812 H6 C4 H7 107.973
H6 C4 H8 108.338 H7 C4 H8 108.077
H9 C5 H10 107.973 H9 C5 H11 108.338
H10 C5 H11 108.077

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