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Geometry for CH3CH2CH2CN (Butanenitrile) 1A' CS

1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N

PBE1PBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6079 0.3815 0.0000   -2.6217 -0.2711 0.0000
C2 -1.4534 0.4993 0.0000   -1.5315 0.1268 0.0000
C3 0.0000 0.6266 0.0000   -0.1540 0.6073 0.0000
C4 0.7205 -0.7247 0.0000   0.8765 -0.5254 0.0000
C5 2.2313 -0.5599 0.0000   2.3005 0.0056 0.0000
H6 0.2912 1.2190 0.8837   -0.0173 1.2531 0.8837
H7 0.2912 1.2190 -0.8837   -0.0173 1.2531 -0.8837
H8 0.3980 -1.3016 0.8818   0.7056 -1.1639 0.8818
H9 0.3980 -1.3016 -0.8818   0.7056 -1.1639 -0.8818
H10 2.7349 -1.5375 0.0000   3.0289 -0.8182 0.0000
H11 2.5757 -0.0074 0.8891   2.4985 0.6258 0.8891
H12 2.5757 -0.0074 -0.8891   2.4985 0.6258 -0.8891
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1605 2.6194 3.5074 4.9299 3.1443 3.1443 3.5561 3.5561 5.6770 5.2736 5.2736
C2 1.1605 1.4589 2.4948 3.8339 2.0838 2.0838 2.7291 2.7291 4.6573 4.1570 4.1570
C3 2.6194 1.4589 1.5314 2.5271 1.1030 1.1030 2.1573 2.1573 3.4875 2.7976 2.7976
C4 3.5074 2.4948 1.5314 1.5198 2.1779 2.1779 1.1020 1.1020 2.1722 2.1787 2.1787
C5 4.9299 3.8339 2.5271 1.5198 2.7766 2.7766 2.1654 2.1654 1.0997 1.1019 1.1019
H6 3.1443 2.0838 1.1030 2.1779 2.7766 1.7674 2.5228 3.0792 3.7883 2.5929 3.1410
H7 3.1443 2.0838 1.1030 2.1779 2.7766 1.7674 3.0792 2.5228 3.7883 3.1410 2.5929
H8 3.5561 2.7291 2.1573 1.1020 2.1654 2.5228 3.0792 1.7636 2.5089 2.5332 3.0908
H9 3.5561 2.7291 2.1573 1.1020 2.1654 3.0792 2.5228 1.7636 2.5089 3.0908 2.5332
H10 5.6770 4.6573 3.4875 2.1722 1.0997 3.7883 3.7883 2.5089 2.5089 1.7768 1.7768
H11 5.2736 4.1570 2.7976 2.1787 1.1019 2.5929 3.1410 2.5332 3.0908 1.7768 1.7781
H12 5.2736 4.1570 2.7976 2.1787 1.1019 3.1410 2.5929 3.0908 2.5332 1.7768 1.7781
Maximum atom distance is 5.6770Å between atoms N1 and H10.
picture of Butanenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 179.182 C2 C3 C4 113.061
C3 C4 C5 111.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.049 C2 C3 H7 108.049
C3 C4 H8 108.917 C3 C4 H9 108.917
C4 C3 H6 110.470 C4 C3 H7 110.470
C4 C5 H10 111.029 C4 C5 H11 111.412
C4 C5 H12 111.412 C5 C4 H8 110.349
C5 C4 H9 110.349 H6 C3 H7 106.484
H8 C4 H9 106.297 H10 C5 H11 107.612
H10 C5 H12 107.612 H11 C5 H12 107.573

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