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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6262 0.4124 0.0000   -2.6441 -0.2756 0.0000
C2 -1.4632 0.5213 0.0000   -1.5479 0.1283 0.0000
C3 0.0000 0.6373 0.0000   -0.1636 0.6160 0.0000
C4 0.7187 -0.7418 0.0000   0.8850 -0.5324 0.0000
C5 2.2520 -0.5909 0.0000   2.3282 0.0070 0.0000
H6 0.3058 1.2238 0.8839   -0.0186 1.2613 0.8839
H7 0.3058 1.2238 -0.8839   -0.0186 1.2613 -0.8839
H8 0.3912 -1.3139 0.8830   0.7154 -1.1694 0.8830
H9 0.3912 -1.3139 -0.8830   0.7154 -1.1694 -0.8830
H10 2.7410 -1.5768 0.0000   3.0539 -0.8203 0.0000
H11 2.6017 -0.0428 0.8902   2.5255 0.6265 0.8902
H12 2.6017 -0.0428 -0.8902   2.5255 0.6265 -0.8902
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1682 2.6358 3.5384 4.9803 3.1681 3.1681 3.5867 3.5867 5.7239 5.3226 5.3226
C2 1.1682 1.4677 2.5211 3.8780 2.0986 2.0986 2.7543 2.7543 4.6986 4.1992 4.1992
C3 2.6358 1.4677 1.5552 2.5652 1.1040 1.1040 2.1772 2.1772 3.5235 2.8326 2.8326
C4 3.5384 2.5211 1.5552 1.5407 2.1944 2.1944 1.1020 1.1020 2.1879 2.1969 2.1969
C5 4.9803 3.8780 2.5652 1.5407 2.8040 2.8040 2.1829 2.1829 1.1005 1.1023 1.1023
H6 3.1681 2.0986 1.1040 2.1944 2.8040 1.7679 2.5391 3.0935 3.8151 2.6221 3.1659
H7 3.1681 2.0986 1.1040 2.1944 2.8040 1.7679 3.0935 2.5391 3.8151 3.1659 2.6221
H8 3.5867 2.7543 2.1772 1.1020 2.1829 2.5391 3.0935 1.7661 2.5240 2.5499 3.1058
H9 3.5867 2.7543 2.1772 1.1020 2.1829 3.0935 2.5391 1.7661 2.5240 3.1058 2.5499
H10 5.7239 4.6986 3.5235 2.1879 1.1005 3.8151 3.8151 2.5240 2.5240 1.7790 1.7790
H11 5.3226 4.1992 2.8326 2.1969 1.1023 2.6221 3.1659 2.5499 3.1058 1.7790 1.7803
H12 5.3226 4.1992 2.8326 2.1969 1.1023 3.1659 2.6221 3.1058 2.5499 1.7790 1.7803
Maximum atom distance is 5.7239Å 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 112.991
C3 C4 C5 111.906
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.550 C2 C3 H7 108.550
C3 C4 H8 108.847 C3 C4 H9 108.847
C4 C3 H6 110.065 C4 C3 H7 110.065
C4 C5 H10 110.763 C4 C5 H11 111.371
C4 C5 H12 111.371 C5 C4 H8 110.280
C5 C4 H9 110.280 H6 C3 H7 106.386
H8 C4 H9 106.518 H10 C5 H11 107.728
H10 C5 H12 107.728 H11 C5 H12 107.709

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