return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CH2CH2CN (Butanenitrile) 1A' CS

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

B3LYPultrafine/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6171 0.3920 0.0000   -2.6321 -0.2730 0.0000
C2 -1.4612 0.5070 0.0000   -1.5414 0.1267 0.0000
C3 0.0000 0.6329 0.0000   -0.1578 0.6129 0.0000
C4 0.7208 -0.7322 0.0000   0.8806 -0.5294 0.0000
C5 2.2438 -0.5706 0.0000   2.3152 0.0069 0.0000
H6 0.2920 1.2177 0.8809   -0.0209 1.2521 0.8809
H7 0.2920 1.2177 -0.8809   -0.0209 1.2521 -0.8809
H8 0.4015 -1.3033 0.8789   0.7138 -1.1620 0.8789
H9 0.4015 -1.3033 -0.8789   0.7138 -1.1620 -0.8789
H10 2.7373 -1.5476 0.0000   3.0367 -0.8162 0.0000
H11 2.5874 -0.0239 0.8858   2.5116 0.6220 0.8858
H12 2.5874 -0.0239 -0.8858   2.5116 0.6220 -0.8858
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1616 2.6281 3.5221 4.9553 3.1497 3.1497 3.5718 3.5718 5.6948 5.2956 5.2956
C2 1.1616 1.4666 2.5093 3.8585 2.0868 2.0868 2.7421 2.7421 4.6742 4.1782 4.1782
C3 2.6281 1.4666 1.5437 2.5462 1.0969 1.0969 2.1639 2.1639 3.4996 2.8126 2.8126
C4 3.5221 2.5093 1.5437 1.5316 2.1822 2.1822 1.0957 1.0957 2.1751 2.1841 2.1841
C5 4.9553 3.8585 2.5462 1.5316 2.7899 2.7899 2.1688 2.1688 1.0945 1.0962 1.0962
H6 3.1497 2.0868 1.0969 2.1822 2.7899 1.7618 2.5234 3.0764 3.7950 2.6097 3.1515
H7 3.1497 2.0868 1.0969 2.1822 2.7899 1.7618 3.0764 2.5234 3.7950 3.1515 2.6097
H8 3.5718 2.7421 2.1639 1.0957 2.1688 2.5234 3.0764 1.7579 2.5076 2.5327 3.0869
H9 3.5718 2.7421 2.1639 1.0957 2.1688 3.0764 2.5234 1.7579 2.5076 3.0869 2.5327
H10 5.6948 4.6742 3.4996 2.1751 1.0945 3.7950 3.7950 2.5076 2.5076 1.7688 1.7688
H11 5.2956 4.1782 2.8126 2.1841 1.0962 2.6097 3.1515 2.5327 3.0869 1.7688 1.7717
H12 5.2956 4.1782 2.8126 2.1841 1.0962 3.1515 2.6097 3.0869 2.5327 1.7688 1.7717
Maximum atom distance is 5.6948Å 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 179.242 C2 C3 C4 112.908
C3 C4 C5 111.778
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.118 C2 C3 H7 108.118
C3 C4 H8 108.956 C3 C4 H9 108.956
C4 C3 H6 110.314 C4 C3 H7 110.314
C4 C5 H10 110.741 C4 C5 H11 111.362
C4 C5 H12 111.362 C5 C4 H8 110.166
C5 C4 H9 110.166 H6 C3 H7 106.849
H8 C4 H9 106.674 H10 C5 H11 107.691
H10 C5 H12 107.691 H11 C5 H12 107.825

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