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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

HF/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.5977 0.3684 0.0000   -2.6095 -0.2726 0.0000
C2 -1.4675 0.4920 0.0000   -1.5430 0.1214 0.0000
C3 0.0000 0.6356 0.0000   -0.1541 0.6166 0.0000
C4 0.7199 -0.7199 0.0000   0.8730 -0.5239 0.0000
C5 2.2375 -0.5555 0.0000   2.3054 0.0037 0.0000
H6 0.2759 1.2179 0.8784   -0.0278 1.2485 0.8784
H7 0.2759 1.2179 -0.8784   -0.0278 1.2485 -0.8784
H8 0.4062 -1.2886 0.8756   0.7066 -1.1516 0.8756
H9 0.4062 -1.2886 -0.8756   0.7066 -1.1516 -0.8756
H10 2.7276 -1.5287 0.0000   3.0169 -0.8216 0.0000
H11 2.5766 -0.0107 0.8830   2.5022 0.6145 0.8830
H12 2.5766 -0.0107 -0.8830   2.5022 0.6145 -0.8830
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1370 2.6114 3.4915 4.9227 3.1226 3.1226 3.5406 3.5406 5.6532 5.2628 5.2628
C2 1.1370 1.4745 2.5006 3.8502 2.0828 2.0828 2.7291 2.7291 4.6564 4.1697 4.1697
C3 2.6114 1.4745 1.5348 2.5348 1.0894 1.0894 2.1527 2.1527 3.4820 2.7993 2.7993
C4 3.4915 2.5006 1.5348 1.5265 2.1735 2.1735 1.0902 1.0902 2.1645 2.1749 2.1749
C5 4.9227 3.8502 2.5348 1.5265 2.7865 2.7865 2.1582 2.1582 1.0897 1.0915 1.0915
H6 3.1226 2.0828 1.0894 2.1735 2.7865 1.7568 2.5100 3.0621 3.7851 2.6082 3.1472
H7 3.1226 2.0828 1.0894 2.1735 2.7865 1.7568 3.0621 2.5100 3.7851 3.1472 2.6082
H8 3.5406 2.7291 2.1527 1.0902 2.1582 2.5100 3.0621 1.7512 2.4927 2.5187 3.0719
H9 3.5406 2.7291 2.1527 1.0902 2.1582 3.0621 2.5100 1.7512 2.4927 3.0719 2.5187
H10 5.6532 4.6564 3.4820 2.1645 1.0897 3.7851 3.7851 2.4927 2.4927 1.7627 1.7627
H11 5.2628 4.1697 2.7993 2.1749 1.0915 2.6082 3.1472 2.5187 3.0719 1.7627 1.7659
H12 5.2628 4.1697 2.7993 2.1749 1.0915 3.1472 2.6082 3.0719 2.5187 1.7627 1.7659
Maximum atom distance is 5.6532Å 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 179.353 C2 C3 C4 112.380
C3 C4 C5 111.787
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 107.704 C2 C3 H7 107.704
C3 C4 H8 109.012 C3 C4 H9 109.012
C4 C3 H6 110.693 C4 C3 H7 110.693
C4 C5 H10 110.546 C4 C5 H11 111.261
C4 C5 H12 111.261 C5 C4 H8 110.015
C5 C4 H9 110.015 H6 C3 H7 107.471
H8 C4 H9 106.868 H10 C5 H11 107.823
H10 C5 H12 107.823 H11 C5 H12 107.981

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