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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6193 0.4196 0.0000   -2.6386 -0.2735 0.0000
C2 -1.4617 0.5235 0.0000   -1.5475 0.1269 0.0000
C3 0.0000 0.6337 0.0000   -0.1642 0.6121 0.0000
C4 0.7173 -0.7425 0.0000   0.8852 -0.5313 0.0000
C5 2.2475 -0.5936 0.0000   2.3246 0.0091 0.0000
H6 0.3025 1.2173 0.8815   -0.0233 1.2541 0.8815
H7 0.3025 1.2173 -0.8815   -0.0233 1.2541 -0.8815
H8 0.3923 -1.3122 0.8798   0.7190 -1.1657 0.8798
H9 0.3923 -1.3122 -0.8798   0.7190 -1.1657 -0.8798
H10 2.7333 -1.5763 0.0000   3.0484 -0.8142 0.0000
H11 2.5969 -0.0489 0.8870   2.5208 0.6257 0.8870
H12 2.5969 -0.0489 -0.8870   2.5208 0.6257 -0.8870
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1622 2.6281 3.5332 4.9712 3.1544 3.1544 3.5837 3.5837 5.7126 5.3118 5.3118
C2 1.1622 1.4659 2.5201 3.8738 2.0906 2.0906 2.7535 2.7535 4.6913 4.1936 4.1936
C3 2.6281 1.4659 1.5519 2.5608 1.0996 1.0996 2.1713 2.1713 3.5150 2.8278 2.8278
C4 3.5332 2.5201 1.5519 1.5374 2.1886 2.1886 1.0974 1.0974 2.1816 2.1910 2.1910
C5 4.9712 3.8738 2.5608 1.5374 2.7999 2.7999 2.1754 2.1754 1.0963 1.0980 1.0980
H6 3.1544 2.0906 1.0996 2.1886 2.7999 1.7629 2.5311 3.0836 3.8066 2.6206 3.1615
H7 3.1544 2.0906 1.0996 2.1886 2.7999 1.7629 3.0836 2.5311 3.8066 3.1615 2.6206
H8 3.5837 2.7535 2.1713 1.0974 2.1754 2.5311 3.0836 1.7595 2.5147 2.5409 3.0948
H9 3.5837 2.7535 2.1713 1.0974 2.1754 3.0836 2.5311 1.7595 2.5147 3.0948 2.5409
H10 5.7126 4.6913 3.5150 2.1816 1.0963 3.8066 3.8066 2.5147 2.5147 1.7716 1.7716
H11 5.3118 4.1936 2.8278 2.1910 1.0980 2.6206 3.1615 2.5409 3.0948 1.7716 1.7740
H12 5.3118 4.1936 2.8278 2.1910 1.0980 3.1615 2.6206 3.0948 2.5409 1.7716 1.7740
Maximum atom distance is 5.7126Å 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 179.178 C2 C3 C4 113.220
C3 C4 C5 111.970
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.313 C2 C3 H7 108.313
C3 C4 H8 108.875 C3 C4 H9 108.875
C4 C3 H6 110.090 C4 C3 H7 110.090
C4 C5 H10 110.743 C4 C5 H11 111.391
C4 C5 H12 111.391 C5 C4 H8 110.185
C5 C4 H9 110.185 H6 C3 H7 106.575
H8 C4 H9 106.589 H10 C5 H11 107.683
H10 C5 H12 107.683 H11 C5 H12 107.778

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