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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4619 -0.9615 0.0000   -0.9819 0.0000 0.4168
Br2 -0.0670 1.0445 0.0000   1.0465 0.0000 -0.0184
H3 1.5541 -0.8977 0.0000   -0.9689 0.0000 1.5107
C4 -0.0670 -1.6030 1.2932   -1.5982 1.2932 -0.1414
C5 -0.0670 -1.6030 -1.2932   -1.5982 -1.2932 -0.1414
H6 -1.1625 -1.5767 1.3261   -1.5209 1.3261 -1.2345
H7 0.2542 -2.6560 1.3284   -2.6649 1.3284 0.1305
H8 0.3204 -1.0944 2.1819   -1.1081 2.1819 0.2693
H9 -1.1625 -1.5767 -1.3261   -1.5209 -1.3261 -1.2345
H10 0.2542 -2.6560 -1.3284   -2.6649 -1.3284 0.1305
H11 0.3204 -1.0944 -2.1819   -1.1081 -2.1819 0.2693
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0745 1.0940 1.5374 1.5374 2.1853 2.1632 2.1905 2.1853 2.1632 2.1905
Br2 2.0745 2.5298 2.9464 2.9464 3.1351 3.9448 3.0798 3.1351 3.9448 3.0798
H3 1.0940 2.5298 2.1904 2.1904 3.0982 2.5585 2.5142 3.0982 2.5585 2.5142
C4 1.5374 2.9464 2.1904 2.5863 1.0963 1.1014 1.0948 2.8392 2.8434 3.5334
C5 1.5374 2.9464 2.1904 2.5863 2.8392 2.8434 3.5334 1.0963 1.1014 1.0948
H6 2.1853 3.1351 3.0982 1.0963 2.8392 1.7810 1.7788 2.6521 3.1966 3.8389
H7 2.1632 3.9448 2.5585 1.1014 2.8434 1.7810 1.7808 3.1966 2.6569 3.8425
H8 2.1905 3.0798 2.5142 1.0948 3.5334 1.7788 1.7808 3.8389 3.8425 4.3637
H9 2.1853 3.1351 3.0982 2.8392 1.0963 2.6521 3.1966 3.8389 1.7810 1.7788
H10 2.1632 3.9448 2.5585 2.8434 1.1014 3.1966 2.6569 3.8425 1.7810 1.7808
H11 2.1905 3.0798 2.5142 3.5334 1.0948 3.8389 3.8425 4.3637 1.7788 1.7808
Maximum atom distance is 4.3637Å 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 108.408 Br2 C1 C5 108.408
C4 C1 C5 114.519
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.039 C1 C4 H7 108.997
C1 C4 H8 111.539 C1 C5 H9 111.039
C1 C5 H10 108.997 C1 C5 H11 111.539
Br2 C1 H3 101.430 H3 C1 C4 111.579
H3 C1 C5 111.579 H6 C4 H7 108.269
H6 C4 H8 108.549 H7 C4 H8 108.356
H9 C5 H10 108.269 H9 C5 H11 108.549
H10 C5 H11 108.356

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