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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

CCSD(T)=FULL/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6138 0.3350 0.0000   2.6198 0.2839 0.0000
C2 -1.4616 0.4891 0.0000   1.5353 -0.1347 0.0000
C3 0.0000 0.6391 0.0000   0.1491 -0.6214 0.0000
C4 0.7239 -0.7159 0.0000   -0.8709 0.5273 0.0000
C5 2.2415 -0.5363 0.0000   -2.3048 -0.0013 0.0000
H6 0.2842 1.2203 0.8819   0.0083 -1.2529 0.8819
H7 0.2842 1.2203 -0.8819   0.0083 -1.2529 -0.8819
H8 0.4103 -1.2848 0.8796   -0.6987 1.1536 0.8796
H9 0.4103 -1.2848 -0.8796   -0.6987 1.1536 -0.8796
H10 2.7478 -1.5039 0.0000   -3.0228 0.8215 0.0000
H11 2.5684 0.0162 0.8856   -2.4937 -0.6149 0.8856
H12 2.5684 0.0162 -0.8856   -2.4937 -0.6149 -0.8856
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1625 2.6314 3.4992 4.9329 3.1559 3.1559 3.5415 3.5415 5.6682 5.2669 5.2669
C2 1.1625 1.4693 2.4956 3.8425 2.0881 2.0881 2.7247 2.7247 4.6573 4.1531 4.1531
C3 2.6314 1.4693 1.5362 2.5310 1.0937 1.0937 2.1548 2.1548 3.4846 2.7872 2.7872
C4 3.4992 2.4956 1.5362 1.5282 2.1725 2.1725 1.0935 1.0935 2.1719 2.1731 2.1731
C5 4.9329 3.8425 2.5310 1.5282 2.7739 2.7739 2.1650 2.1650 1.0921 1.0938 1.0938
H6 3.1559 2.0881 1.0937 2.1725 2.7739 1.7637 2.5082 3.0649 3.7773 2.5821 3.1291
H7 3.1559 2.0881 1.0937 2.1725 2.7739 1.7637 3.0649 2.5082 3.7773 3.1291 2.5821
H8 3.5415 2.7247 2.1548 1.0935 2.1650 2.5082 3.0649 1.7592 2.5071 2.5199 3.0767
H9 3.5415 2.7247 2.1548 1.0935 2.1650 3.0649 2.5082 1.7592 2.5071 3.0767 2.5199
H10 5.6682 4.6573 3.4846 2.1719 1.0921 3.7773 3.7773 2.5071 2.5071 1.7685 1.7685
H11 5.2669 4.1531 2.7872 2.1731 1.0938 2.5821 3.1291 2.5199 3.0767 1.7685 1.7713
H12 5.2669 4.1531 2.7872 2.1731 1.0938 3.1291 2.5821 3.0767 2.5199 1.7685 1.7713
Maximum atom distance is 5.6682Å 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 178.242 C2 C3 C4 112.255
C3 C4 C5 111.366
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.223 C2 C3 H7 108.223
C3 C4 H8 108.889 C3 C4 H9 108.889
C4 C3 H6 110.259 C4 C3 H7 110.259
C4 C5 H10 110.870 C4 C5 H11 110.859
C4 C5 H12 110.859 C5 C4 H8 110.238
C5 C4 H9 110.238 H6 C3 H7 107.470
H8 C4 H9 107.109 H10 C5 H11 108.005
H10 C5 H12 108.005 H11 C5 H12 108.126

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