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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

B3PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4508 -0.9103 0.0000   0.0211 0.4503 -0.9103
Br2 -0.0654 1.0095 0.0000   -0.0031 -0.0654 1.0095
H3 1.5422 -0.8675 0.0000   0.0723 1.5405 -0.8675
C4 -0.0654 -1.5539 1.2722   1.2678 -0.1250 -1.5539
C5 -0.0654 -1.5539 -1.2722   -1.2739 -0.0058 -1.5539
H6 -1.1585 -1.5290 1.3060   1.2503 -1.2184 -1.5290
H7 0.2554 -2.6023 1.3082   1.3187 0.1939 -2.6023
H8 0.3175 -1.0462 2.1604   2.1729 0.2159 -1.0462
H9 -1.1585 -1.5290 -1.3060   -1.3589 -1.0960 -1.5290
H10 0.2554 -2.6023 -1.3082   -1.2948 0.3164 -2.6023
H11 0.3175 -1.0462 -2.1604   -2.1431 0.4184 -1.0462
Atom - Atom Distances (Å)
  C1 Br2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.9879 1.0922 1.5164 1.5164 2.1629 2.1477 2.1688 2.1629 2.1477 2.1688
Br2 1.9879 2.4714 2.8617 2.8617 3.0568 3.8547 3.0066 3.0568 3.8547 3.0066
H3 1.0922 2.4714 2.1620 2.1620 3.0719 2.5252 2.4898 3.0719 2.5252 2.4898
C4 1.5164 2.8617 2.1620 2.5445 1.0938 1.0970 1.0924 2.8005 2.8037 3.4911
C5 1.5164 2.8617 2.1620 2.5445 2.8005 2.8037 3.4911 1.0938 1.0970 1.0924
H6 2.1629 3.0568 3.0719 1.0938 2.8005 1.7752 1.7724 2.6121 3.1600 3.7984
H7 2.1477 3.8547 2.5252 1.0970 2.8037 1.7752 1.7753 3.1600 2.6164 3.8022
H8 2.1688 3.0066 2.4898 1.0924 3.4911 1.7724 1.7753 3.7984 3.8022 4.3208
H9 2.1629 3.0568 3.0719 2.8005 1.0938 2.6121 3.1600 3.7984 1.7752 1.7724
H10 2.1477 3.8547 2.5252 2.8037 1.0970 3.1600 2.6164 3.8022 1.7752 1.7753
H11 2.1688 3.0066 2.4898 3.4911 1.0924 3.7984 3.8022 4.3208 1.7724 1.7753
Maximum atom distance is 4.3208Å 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 108.753 Br2 C1 C5 108.753
C4 C1 C5 114.071
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H6 110.881 C1 C4 H7 109.486
C1 C4 H8 111.440 C1 C5 H9 110.881
C1 C5 H10 109.486 C1 C5 H11 111.440
Br2 C1 H3 102.809 H3 C1 C4 110.903
H3 C1 C5 110.903 H6 C4 H7 108.245
H6 C4 H8 108.336 H7 C4 H8 108.362
H9 C5 H10 108.245 H9 C5 H11 108.336
H10 C5 H11 108.362

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