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

PBEPBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6286 0.3985 0.0000   -2.6447 -0.2717 0.0000
C2 -1.4597 0.5098 0.0000   -1.5408 0.1284 0.0000
C3 0.0000 0.6296 0.0000   -0.1575 0.6096 0.0000
C4 0.7238 -0.7368 0.0000   0.8851 -0.5323 0.0000
C5 2.2471 -0.5713 0.0000   2.3186 0.0090 0.0000
H6 0.2986 1.2197 0.8862   -0.0160 1.2557 0.8862
H7 0.2986 1.2197 -0.8862   -0.0160 1.2557 -0.8862
H8 0.4011 -1.3124 0.8847   0.7166 -1.1703 0.8847
H9 0.4011 -1.3124 -0.8847   0.7166 -1.1703 -0.8847
H10 2.7482 -1.5526 0.0000   3.0492 -0.8159 0.0000
H11 2.5926 -0.0198 0.8915   2.5151 0.6294 0.8915
H12 2.5926 -0.0198 -0.8915   2.5151 0.6294 -0.8915
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1743 2.6388 3.5394 4.9713 3.1668 3.1668 3.5902 3.5902 5.7199 5.3133 5.3133
C2 1.1743 1.4646 2.5142 3.8612 2.0931 2.0931 2.7505 2.7505 4.6861 4.1828 4.1828
C3 2.6388 1.4646 1.5462 2.5479 1.1058 1.1058 2.1714 2.1714 3.5093 2.8175 2.8175
C4 3.5394 2.5142 1.5462 1.5323 2.1895 2.1895 1.1037 1.1037 2.1827 2.1912 2.1912
C5 4.9713 3.8612 2.5479 1.5323 2.7910 2.7910 2.1771 2.1771 1.1019 1.1037 1.1037
H6 3.1668 2.0931 1.1058 2.1895 2.7910 1.7723 2.5342 3.0916 3.8042 2.6075 3.1558
H7 3.1668 2.0931 1.1058 2.1895 2.7910 1.7723 3.0916 2.5342 3.8042 3.1558 2.6075
H8 3.5902 2.7505 2.1714 1.1037 2.1771 2.5342 3.0916 1.7694 2.5198 2.5443 3.1030
H9 3.5902 2.7505 2.1714 1.1037 2.1771 3.0916 2.5342 1.7694 2.5198 3.1030 2.5443
H10 5.7199 4.6861 3.5093 2.1827 1.1019 3.8042 3.8042 2.5198 2.5198 1.7801 1.7801
H11 5.3133 4.1828 2.8175 2.1912 1.1037 2.6075 3.1558 2.5443 3.1030 1.7801 1.7830
H12 5.3133 4.1828 2.8175 2.1912 1.1037 3.1558 2.6075 3.1030 2.5443 1.7801 1.7830
Maximum atom distance is 5.7199Å 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 179.257 C2 C3 C4 113.217
C3 C4 C5 111.710
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.230 C2 C3 H7 108.230
C3 C4 H8 108.906 C3 C4 H9 108.906
C4 C3 H6 110.194 C4 C3 H7 110.194
C4 C5 H10 110.847 C4 C5 H11 111.417
C4 C5 H12 111.417 C5 C4 H8 110.302
C5 C4 H9 110.302 H6 C3 H7 106.529
H8 C4 H9 106.563 H10 C5 H11 107.618
H10 C5 H12 107.618 H11 C5 H12 107.743

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