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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6117 0.4008 0.0000   -2.6283 -0.2720 0.0000
C2 -1.4536 0.5121 0.0000   -1.5358 0.1282 0.0000
C3 0.0000 0.6289 0.0000   -0.1589 0.6085 0.0000
C4 0.7173 -0.7350 0.0000   0.8797 -0.5300 0.0000
C5 2.2362 -0.5754 0.0000   2.3090 0.0082 0.0000
H6 0.3002 1.2162 0.8829   -0.0168 1.2526 0.8829
H7 0.3002 1.2162 -0.8829   -0.0168 1.2526 -0.8829
H8 0.3930 -1.3079 0.8809   0.7106 -1.1662 0.8809
H9 0.3930 -1.3079 -0.8809   0.7106 -1.1662 -0.8809
H10 2.7335 -1.5544 0.0000   3.0375 -0.8134 0.0000
H11 2.5814 -0.0259 0.8881   2.5042 0.6271 0.8881
H12 2.5814 -0.0259 -0.8881   2.5042 0.6271 -0.8881
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.1635 2.6217 3.5175 4.9452 3.1502 3.1502 3.5671 3.5671 5.6916 5.2858 5.2858
C2 1.1635 1.4582 2.5035 3.8466 2.0859 2.0859 2.7382 2.7382 4.6692 4.1665 4.1665
C3 2.6217 1.4582 1.5410 2.5398 1.1021 1.1021 2.1637 2.1637 3.4983 2.8074 2.8074
C4 3.5175 2.5035 1.5410 1.5273 2.1819 2.1819 1.0997 1.0997 2.1763 2.1833 2.1833
C5 4.9452 3.8466 2.5398 1.5273 2.7816 2.7816 2.1702 2.1702 1.0981 1.0999 1.0999
H6 3.1502 2.0859 1.1021 2.1819 2.7816 1.7659 2.5258 3.0807 3.7917 2.5975 3.1438
H7 3.1502 2.0859 1.1021 2.1819 2.7816 1.7659 3.0807 2.5258 3.7917 3.1438 2.5975
H8 3.5671 2.7382 2.1637 1.0997 2.1702 2.5258 3.0807 1.7619 2.5129 2.5363 3.0923
H9 3.5671 2.7382 2.1637 1.0997 2.1702 3.0807 2.5258 1.7619 2.5129 3.0923 2.5363
H10 5.6916 4.6692 3.4983 2.1763 1.0981 3.7917 3.7917 2.5129 2.5129 1.7743 1.7743
H11 5.2858 4.1665 2.8074 2.1833 1.0999 2.5975 3.1438 2.5363 3.0923 1.7743 1.7762
H12 5.2858 4.1665 2.8074 2.1833 1.0999 3.1438 2.5975 3.0923 2.5363 1.7743 1.7762
Maximum atom distance is 5.6916Å 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 179.109 C2 C3 C4 113.145
C3 C4 C5 111.740
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.312 C2 C3 H7 108.312
C3 C4 H8 108.892 C3 C4 H9 108.892
C4 C3 H6 110.176 C4 C3 H7 110.176
C4 C5 H10 110.929 C4 C5 H11 111.370
C4 C5 H12 111.370 C5 C4 H8 110.348
C5 C4 H9 110.348 H6 C3 H7 106.475
H8 C4 H9 106.462 H10 C5 H11 107.653
H10 C5 H12 107.653 H11 C5 H12 107.685

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