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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

B97D3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4686 -0.9221 0.0000   -0.0221 -0.4681 -0.9221
Br2 -0.0672 1.0181 0.0000   0.0032 0.0671 1.0181
H3 1.5631 -0.8766 0.0000   -0.0737 -1.5614 -0.8766
C4 -0.0672 -1.5657 1.2712   1.2729 0.0072 -1.5657
C5 -0.0672 -1.5657 -1.2712   -1.2666 0.1271 -1.5657
H6 -1.1640 -1.5239 1.2889   1.3423 1.1020 -1.5239
H7 0.2406 -2.6231 1.2975   1.2847 -0.3015 -2.6231
H8 0.3156 -1.0708 2.1715   2.1542 -0.4176 -1.0708
H9 -1.1640 -1.5239 -1.2889   -1.2326 1.2235 -1.5239
H10 0.2406 -2.6231 -1.2975   -1.3074 -0.1792 -2.6231
H11 0.3156 -1.0708 -2.1715   -2.1839 -0.2128 -1.0708
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0128 1.0954 1.5222 1.5222 2.1654 2.1515 2.1819 2.1654 2.1515 2.1819
Br2 2.0128 2.4995 2.8795 2.8795 3.0538 3.8777 3.0373 3.0538 3.8777 3.0373
H3 1.0954 2.4995 2.1791 2.1791 3.0850 2.5461 2.5119 3.0850 2.5461 2.5119
C4 1.5222 2.8795 2.1791 2.5424 1.0978 1.1016 1.0963 2.7854 2.7948 3.4990
C5 1.5222 2.8795 2.1791 2.5424 2.7854 2.7948 3.4990 1.0978 1.1016 1.0963
H6 2.1654 3.0538 3.0850 1.0978 2.7854 1.7836 1.7814 2.5778 3.1417 3.7906
H7 2.1515 3.8777 2.5461 1.1016 2.7948 1.7836 1.7830 3.1417 2.5949 3.8011
H8 2.1819 3.0373 2.5119 1.0963 3.4990 1.7814 1.7830 3.7906 3.8011 4.3430
H9 2.1654 3.0538 3.0850 2.7854 1.0978 2.5778 3.1417 3.7906 1.7836 1.7814
H10 2.1515 3.8777 2.5461 2.7948 1.1016 3.1417 2.5949 3.8011 1.7836 1.7830
H11 2.1819 3.0373 2.5119 3.4990 1.0963 3.7906 3.8011 4.3430 1.7814 1.7830
Maximum atom distance is 4.3430Å 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 108.549 Br2 C1 C5 108.549
C4 C1 C5 113.020
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.549 C1 C4 H7 109.124
C1 C4 H8 111.649 C1 C5 H9 110.549
C1 C5 H10 109.124 C1 C5 H11 111.649
Br2 C1 H3 103.561 H3 C1 C4 111.328
H3 C1 C5 111.328 H6 C4 H7 108.421
H6 C4 H8 108.558 H7 C4 H8 108.461
H9 C5 H10 108.421 H9 C5 H11 108.558
H10 C5 H11 108.461

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