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Geometry for CH3CH2CH2Br (n-propyl bromide) 1A' CS

1910171554
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 INChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8392 0.0000   -0.5697 -0.6162 0.0000
C2 1.5039 0.6592 0.0000   -1.5518 0.5370 0.0000
C3 2.2256 2.0040 0.0000   -2.9946 0.0395 0.0000
Br4 -0.9286 -0.8838 0.0000   1.2819 0.0185 0.0000
H5 -0.3544 1.3609 0.8888   -0.6636 -1.2398 0.8888
H6 -0.3544 1.3609 -0.8888   -0.6636 -1.2398 -0.8888
H7 1.7937 0.0728 0.8770   -1.3665 1.1642 0.8770
H8 1.7937 0.0728 -0.8770   -1.3665 1.1642 -0.8770
H9 3.3086 1.8612 0.0000   -3.6929 0.8795 0.0000
H10 1.9693 2.5956 -0.8836   -3.2081 -0.5689 -0.8836
H11 1.9693 2.5956 0.8836   -3.2081 -0.5689 0.8836
Atom - Atom Distances (Å)
  C1 C2 C3 Br4 H5 H6 H7 H8 H9 H10 H11
C1 1.5147 2.5119 1.9574 1.0898 1.0898 2.1386 2.1386 3.4629 2.7827 2.7827
C2 1.5147 1.5262 2.8807 2.1762 2.1762 1.0940 1.0940 2.1684 2.1788 2.1788
C3 2.5119 1.5262 4.2765 2.8036 2.8036 2.1645 2.1645 1.0924 1.0938 1.0938
Br4 1.9574 2.8807 4.2765 2.4816 2.4816 3.0159 3.0159 5.0488 4.6136 4.6136
H5 1.0898 2.1762 2.8036 2.4816 1.7775 2.5047 3.0645 3.8024 3.1726 2.6314
H6 1.0898 2.1762 2.8036 2.4816 1.7775 3.0645 2.5047 3.8024 2.6314 3.1726
H7 2.1386 1.0940 2.1645 3.0159 2.5047 3.0645 1.7539 2.5025 3.0814 2.5289
H8 2.1386 1.0940 2.1645 3.0159 3.0645 2.5047 1.7539 2.5025 2.5289 3.0814
H9 3.4629 2.1684 1.0924 5.0488 3.8024 3.8024 2.5025 2.5025 1.7646 1.7646
H10 2.7827 2.1788 1.0938 4.6136 3.1726 2.6314 3.0814 2.5289 1.7646 1.7672
H11 2.7827 2.1788 1.0938 4.6136 2.6314 3.1726 2.5289 3.0814 1.7646 1.7672
Maximum atom distance is 5.0488Å between atoms Br4 and H9.
picture of n-propyl bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.392 C2 C1 Br4 111.495
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.068 C1 C2 H8 109.068
C2 C1 H5 112.322 C2 C1 H6 112.322
C2 C3 H9 110.710 C2 C3 H10 111.457
C2 C3 H11 111.457 C3 C2 H7 110.306
C3 C2 H8 110.306 Br4 C1 H5 105.489
Br4 C1 H6 105.489 H5 C1 H6 109.284
H7 C2 H8 106.570 H9 C3 H10 107.638
H9 C3 H11 107.638 H10 C3 H11 107.763

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