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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

MP4/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6214 0.3288 0.0000   2.6267 0.2836 0.0000
C2 -1.4603 0.4872 0.0000   1.5332 -0.1379 0.0000
C3 0.0000 0.6404 0.0000   0.1475 -0.6232 0.0000
C4 0.7263 -0.7143 0.0000   -0.8713 0.5278 0.0000
C5 2.2443 -0.5330 0.0000   -2.3067 0.0020 0.0000
H6 0.2848 1.2219 0.8825   0.0042 -1.2547 0.8825
H7 0.2848 1.2219 -0.8825   0.0042 -1.2547 -0.8825
H8 0.4129 -1.2835 0.8801   -0.6973 1.1539 0.8801
H9 0.4129 -1.2835 -0.8801   -0.6973 1.1539 -0.8801
H10 2.7517 -1.5006 0.0000   -3.0232 0.8267 0.0000
H11 2.5704 0.0201 0.8861   -2.4967 -0.6114 0.8861
H12 2.5704 0.0201 -0.8861   -2.4967 -0.6114 -0.8861
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1718 2.6398 3.5065 4.9414 3.1658 3.1658 3.5469 3.5469 5.6759 5.2759 5.2759
C2 1.1718 1.4683 2.4950 3.8425 2.0891 2.0891 2.7237 2.7237 4.6575 4.1533 4.1533
C3 2.6398 1.4683 1.5371 2.5325 1.0946 1.0946 2.1555 2.1555 3.4865 2.7887 2.7887
C4 3.5065 2.4950 1.5371 1.5287 2.1732 2.1732 1.0940 1.0940 2.1726 2.1737 2.1737
C5 4.9414 3.8425 2.5325 1.5287 2.7746 2.7746 2.1661 2.1661 1.0925 1.0942 1.0942
H6 3.1658 2.0891 1.0946 2.1732 2.7746 1.7651 2.5086 3.0660 3.7784 2.5823 3.1299
H7 3.1658 2.0891 1.0946 2.1732 2.7746 1.7651 3.0660 2.5086 3.7784 3.1299 2.5823
H8 3.5469 2.7237 2.1555 1.0940 2.1661 2.5086 3.0660 1.7603 2.5083 2.5208 3.0779
H9 3.5469 2.7237 2.1555 1.0940 2.1661 3.0660 2.5086 1.7603 2.5083 3.0779 2.5208
H10 5.6759 4.6575 3.4865 2.1726 1.0925 3.7784 3.7784 2.5083 2.5083 1.7693 1.7693
H11 5.2759 4.1533 2.7887 2.1737 1.0942 2.5823 3.1299 2.5208 3.0779 1.7693 1.7721
H12 5.2759 4.1533 2.7887 2.1737 1.0942 3.1299 2.5823 3.0779 2.5208 1.7693 1.7721
Maximum atom distance is 5.6759Å 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 178.221 C2 C3 C4 112.212
C3 C4 C5 111.391
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 108.852 C3 C4 H9 108.852
C4 C3 H6 110.198 C4 C3 H7 110.198
C4 C5 H10 110.863 C4 C5 H11 110.847
C4 C5 H12 110.847 C5 C4 H8 110.254
C5 C4 H9 110.254 H6 C3 H7 107.461
H8 C4 H9 107.124 H10 C5 H11 108.013
H10 C5 H12 108.013 H11 C5 H12 108.141

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