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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

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9078 -0.4243 0.0000   -0.5895 -0.6904 -0.4243
Br2 -0.6735 0.7500 0.0000   0.4374 0.5122 0.7500
H3 1.7473 0.2680 0.0000   -1.1347 -1.3288 0.2680
C4 0.9078 -1.2595 1.2627   0.3706 -1.5103 -1.2595
C5 0.9078 -1.2595 -1.2627   -1.5497 0.1296 -1.2595
H6 0.0315 -1.9070 1.2929   0.9628 -0.8636 -1.9070
H7 1.8031 -1.8857 1.2758   -0.2008 -2.1996 -1.8857
H8 0.9073 -0.6359 2.1548   1.0494 -2.0893 -0.6359
H9 0.0315 -1.9070 -1.2929   -1.0036 0.8157 -1.9070
H10 1.8031 -1.8857 -1.2758   -2.1411 -0.5427 -1.8857
H11 0.9073 -0.6359 -2.1548   -2.2278 0.7093 -0.6359
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9697 1.0882 1.5139 1.5139 2.1536 2.1365 2.1651 2.1536 2.1365 2.1651
Br2 1.9697 2.4683 2.8518 2.8518 3.0378 3.8351 3.0104 3.0378 3.8351 3.0104
H3 1.0882 2.4683 2.1523 2.1523 3.0572 2.5038 2.4831 3.0572 2.5038 2.4831
C4 1.5139 2.8518 2.1523 2.5253 1.0901 1.0926 1.0884 2.7782 2.7636 3.4738
C5 1.5139 2.8518 2.1523 2.5253 2.7782 2.7636 3.4738 1.0901 1.0926 1.0884
H6 2.1536 3.0378 3.0572 1.0901 2.7782 1.7718 1.7679 2.5859 3.1205 3.7775
H7 2.1365 3.8351 2.5038 1.0926 2.7636 1.7718 1.7712 3.1205 2.5515 3.7594
H8 2.1651 3.0104 2.4831 1.0884 3.4738 1.7679 1.7712 3.7775 3.7594 4.3095
H9 2.1536 3.0378 3.0572 2.7782 1.0901 2.5859 3.1205 3.7775 1.7718 1.7679
H10 2.1365 3.8351 2.5038 2.7636 1.0926 3.1205 2.5515 3.7594 1.7718 1.7712
H11 2.1651 3.0104 2.4831 3.4738 1.0884 3.7775 3.7594 4.3095 1.7679 1.7712
Maximum atom distance is 4.3095Å 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 109.202 Br2 C1 C5 109.202
C4 C1 C5 113.038
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.540 C1 C4 H7 109.038
C1 C4 H8 111.567 C1 C5 H9 110.540
C1 C5 H10 109.038 C1 C5 H11 111.567
Br2 C1 H3 103.889 H3 C1 C4 110.548
H3 C1 C5 110.548 H6 C4 H7 108.537
H6 C4 H8 108.492 H7 C4 H8 108.598
H9 C5 H10 108.537 H9 C5 H11 108.492
H10 C5 H11 108.598

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