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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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6262 0.3448 0.0000   2.6352 0.2674 0.0000
C2 -1.4663 0.4819 0.0000   1.5378 -0.1324 0.0000
C3 0.0000 0.6360 0.0000   0.1460 -0.6190 0.0000
C4 0.7295 -0.7171 0.0000   -0.8747 0.5305 0.0000
C5 2.2476 -0.5352 0.0000   -2.3105 0.0049 0.0000
H6 0.2849 1.2240 0.8826   0.0037 -1.2567 0.8826
H7 0.2849 1.2240 -0.8826   0.0037 -1.2567 -0.8826
H8 0.4168 -1.2930 0.8809   -0.7025 1.1627 0.8809
H9 0.4168 -1.2930 -0.8809   -0.7025 1.1627 -0.8809
H10 2.7569 -1.5062 0.0000   -3.0290 0.8331 0.0000
H11 2.5791 0.0189 0.8878   -2.5059 -0.6105 0.8878
H12 2.5791 0.0189 -0.8878   -2.5059 -0.6105 -0.8878
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1679 2.6423 3.5197 4.9526 3.1665 3.1665 3.5662 3.5662 5.6924 5.2905 5.2905
C2 1.1679 1.4744 2.5019 3.8507 2.0968 2.0968 2.7335 2.7335 4.6678 4.1675 4.1675
C3 2.6423 1.4744 1.5372 2.5345 1.0981 1.0981 2.1611 2.1611 3.4913 2.7966 2.7966
C4 3.5197 2.5019 1.5372 1.5290 2.1782 2.1782 1.0979 1.0979 2.1755 2.1797 2.1797
C5 4.9526 3.8507 2.5345 1.5290 2.7796 2.7796 2.1684 2.1684 1.0964 1.0977 1.0977
H6 3.1665 2.0968 1.0981 2.1782 2.7796 1.7652 2.5204 3.0761 3.7873 2.5915 3.1385
H7 3.1665 2.0968 1.0981 2.1782 2.7796 1.7652 3.0761 2.5204 3.7873 3.1385 2.5915
H8 3.5662 2.7335 2.1611 1.0979 2.1684 2.5204 3.0761 1.7617 2.5094 2.5292 3.0862
H9 3.5662 2.7335 2.1611 1.0979 2.1684 3.0761 2.5204 1.7617 2.5094 3.0862 2.5292
H10 5.6924 4.6678 3.4913 2.1755 1.0964 3.7873 3.7873 2.5094 2.5094 1.7736 1.7736
H11 5.2905 4.1675 2.7966 2.1797 1.0977 2.5915 3.1385 2.5292 3.0862 1.7736 1.7755
H12 5.2905 4.1675 2.7966 2.1797 1.0977 3.1385 2.5915 3.0862 2.5292 1.7736 1.7755
Maximum atom distance is 5.6924Å 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 179.258 C2 C3 C4 112.331
C3 C4 C5 111.497
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.300 C2 C3 H7 108.300
C3 C4 H8 109.058 C3 C4 H9 109.058
C4 C3 H6 110.379 C4 C3 H7 110.379
C4 C5 H10 110.841 C4 C5 H11 111.093
C4 C5 H12 111.093 C5 C4 H8 110.195
C5 C4 H9 110.195 H6 C3 H7 106.972
H8 C4 H9 106.710 H10 C5 H11 107.865
H10 C5 H12 107.865 H11 C5 H12 107.941

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