return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CHBrCH3 (i-propyl bromide) 1A' CS

1910171554
InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3 INChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4556 -0.9420 0.0000   -0.9621 0.0000 0.4116
Br2 -0.0662 1.0308 0.0000   1.0328 0.0000 -0.0185
H3 1.5525 -0.8867 0.0000   -0.9575 0.0000 1.5099
C4 -0.0662 -1.5833 1.2870   -1.5786 1.2870 -0.1393
C5 -0.0662 -1.5833 -1.2870   -1.5786 -1.2870 -0.1393
H6 -1.1660 -1.5622 1.3220   -1.5066 1.3220 -1.2369
H7 0.2591 -2.6384 1.3272   -2.6476 1.3272 0.1369
H8 0.3195 -1.0696 2.1787   -1.0832 2.1787 0.2697
H9 -1.1660 -1.5622 -1.3220   -1.5066 -1.3220 -1.2369
H10 0.2591 -2.6384 -1.3272   -2.6476 -1.3272 0.1369
H11 0.3195 -1.0696 -2.1787   -1.0832 -2.1787 0.2697
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 2.0407 1.0984 1.5296 1.5296 2.1822 2.1629 2.1867 2.1822 2.1629 2.1867
Br2 2.0407 2.5095 2.9138 2.9138 3.1114 3.9154 3.0508 3.1114 3.9154 3.0508
H3 1.0984 2.5095 2.1822 2.1822 3.0975 2.5501 2.5101 3.0975 2.5501 2.5101
C4 1.5296 2.9138 2.1822 2.5739 1.1006 1.1048 1.0990 2.8314 2.8378 3.5247
C5 1.5296 2.9138 2.1822 2.5739 2.8314 2.8378 3.5247 1.1006 1.1048 1.0990
H6 2.1822 3.1114 3.0975 1.1006 2.8314 1.7859 1.7842 2.6441 3.1950 3.8347
H7 2.1629 3.9154 2.5501 1.1048 2.8378 1.7859 1.7860 3.1950 2.6545 3.8414
H8 2.1867 3.0508 2.5101 1.0990 3.5247 1.7842 1.7860 3.8347 3.8414 4.3575
H9 2.1822 3.1114 3.0975 2.8314 1.1006 2.6441 3.1950 3.8347 1.7859 1.7842
H10 2.1629 3.9154 2.5501 2.8378 1.1048 3.1950 2.6545 3.8414 1.7859 1.7860
H11 2.1867 3.0508 2.5101 3.5247 1.0990 3.8347 3.8414 4.3575 1.7842 1.7860
Maximum atom distance is 4.3575Å 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 114.566
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 111.076 C1 C4 H7 109.307
C1 C4 H8 111.531 C1 C5 H9 111.076
C1 C5 H10 109.307 C1 C5 H11 111.531
Br2 C1 H3 101.930 H3 C1 C4 111.209
H3 C1 C5 111.209 H6 C4 H7 108.146
H6 C4 H8 108.410 H7 C4 H8 108.271
H9 C5 H10 108.146 H9 C5 H11 108.410
H10 C5 H11 108.271

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