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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

B97D3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6090 0.3830 0.0000   2.6224 0.2768 0.0000
C2 -1.4554 0.5108 0.0000   1.5366 -0.1335 0.0000
C3 0.0000 0.6359 0.0000   0.1579 -0.6160 0.0000
C4 0.7163 -0.7309 0.0000   -0.8754 0.5302 0.0000
C5 2.2377 -0.5704 0.0000   -2.3092 -0.0031 0.0000
H6 0.2969 1.2196 0.8814   0.0152 -1.2552 0.8814
H7 0.2969 1.2196 -0.8814   0.0152 -1.2552 -0.8814
H8 0.3937 -1.3003 0.8796   -0.7042 1.1618 0.8796
H9 0.3937 -1.3003 -0.8796   -0.7042 1.1618 -0.8796
H10 2.7317 -1.5479 0.0000   -3.0305 0.8212 0.0000
H11 2.5792 -0.0221 0.8866   -2.5039 -0.6190 0.8866
H12 2.5792 -0.0221 -0.8866   -2.5039 -0.6190 -0.8866
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1607 2.6213 3.5070 4.9396 3.1498 3.1498 3.5530 3.5530 5.6791 5.2790 5.2790
C2 1.1607 1.4607 2.5016 3.8481 2.0856 2.0856 2.7336 2.7336 4.6658 4.1650 4.1650
C3 2.6213 1.4607 1.5432 2.5421 1.0981 1.0981 2.1627 2.1627 3.4973 2.8056 2.8056
C4 3.5070 2.5016 1.5432 1.5298 2.1812 2.1812 1.0963 1.0963 2.1746 2.1815 2.1815
C5 4.9396 3.8481 2.5421 1.5298 2.7835 2.7835 2.1695 2.1695 1.0953 1.0970 1.0970
H6 3.1498 2.0856 1.0981 2.1812 2.7835 1.7629 2.5218 3.0758 3.7901 2.5983 3.1428
H7 3.1498 2.0856 1.0981 2.1812 2.7835 1.7629 3.0758 2.5218 3.7901 3.1428 2.5983
H8 3.5530 2.7336 2.1627 1.0963 2.1695 2.5218 3.0758 1.7591 2.5102 2.5318 3.0870
H9 3.5530 2.7336 2.1627 1.0963 2.1695 3.0758 2.5218 1.7591 2.5102 3.0870 2.5318
H10 5.6791 4.6658 3.4973 2.1746 1.0953 3.7901 3.7901 2.5102 2.5102 1.7713 1.7713
H11 5.2790 4.1650 2.8056 2.1815 1.0970 2.5983 3.1428 2.5318 3.0870 1.7713 1.7733
H12 5.2790 4.1650 2.8056 2.1815 1.0970 3.1428 2.5983 3.0870 2.5318 1.7713 1.7733
Maximum atom distance is 5.6791Å 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 178.594 C2 C3 C4 112.744
C3 C4 C5 111.633
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.354 C2 C3 H7 108.354
C3 C4 H8 108.866 C3 C4 H9 108.866
C4 C3 H6 110.203 C4 C3 H7 110.203
C4 C5 H10 110.785 C4 C5 H11 111.225
C4 C5 H12 111.225 C5 C4 H8 110.315
C5 C4 H9 110.315 H6 C3 H7 106.778
H8 C4 H9 106.703 H10 C5 H11 107.800
H10 C5 H12 107.800 H11 C5 H12 107.851

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