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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

MP2/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -2.6902 0.3408 0.0000   2.6972 0.2797 0.0000
C2 -1.4862 0.4882 0.0000   1.5582 -0.1375 0.0000
C3 0.0000 0.6462 0.0000   0.1469 -0.6292 0.0000
C4 0.7473 -0.7332 0.0000   -0.8944 0.5441 0.0000
C5 2.2934 -0.5314 0.0000   -2.3541 -0.0039 0.0000
H6 0.2917 1.2293 0.8933   -0.0046 -1.2634 0.8933
H7 0.2917 1.2293 -0.8933   -0.0046 -1.2634 -0.8933
H8 0.4381 -1.3093 0.8917   -0.7243 1.1754 0.8917
H9 0.4381 -1.3093 -0.8917   -0.7243 1.1754 -0.8917
H10 2.8130 -1.5056 0.0000   -3.0816 0.8267 0.0000
H11 2.6158 0.0306 0.8958   -2.5403 -0.6245 0.8958
H12 2.6158 0.0306 -0.8958   -2.5403 -0.6245 -0.8958
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
N1 1.2130 2.7075 3.6014 5.0593 3.2372 3.2372 3.6475 3.6475 5.8046 5.3900 5.3900
C2 1.2130 1.4945 2.5456 3.9147 2.1232 2.1232 2.7801 2.7801 4.7390 4.2235 4.2235
C3 2.7075 1.4945 1.5688 2.5780 1.1060 1.1060 2.1934 2.1934 3.5416 2.8326 2.8326
C4 3.6014 2.5456 1.5688 1.5592 2.2038 2.2038 1.1057 1.1057 2.2053 2.2084 2.2084
C5 5.0593 3.9147 2.5780 1.5592 2.8115 2.8115 2.2005 2.2005 1.1041 1.1055 1.1055
H6 3.2372 2.1232 1.1060 2.2038 2.8115 1.7867 2.5427 3.1068 3.8255 2.6150 3.1684
H7 3.2372 2.1232 1.1060 2.2038 2.8115 1.7867 3.1068 2.5427 3.8255 3.1684 2.6150
H8 3.6475 2.7801 2.1934 1.1057 2.2005 2.5427 3.1068 1.7834 2.5443 2.5569 3.1197
H9 3.6475 2.7801 2.1934 1.1057 2.2005 3.1068 2.5427 1.7834 2.5443 3.1197 2.5569
H10 5.8046 4.7390 3.5416 2.2053 1.1041 3.8255 3.8255 2.5443 2.5443 1.7892 1.7892
H11 5.3900 4.2235 2.8326 2.2084 1.1055 2.6150 3.1684 2.5569 3.1197 1.7892 1.7915
H12 5.3900 4.2235 2.8326 2.2084 1.1055 3.1684 2.6150 3.1197 2.5569 1.7892 1.7915
Maximum atom distance is 5.8046Å 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 179.088 C2 C3 C4 112.381
C3 C4 C5 111.013
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H6 108.543 C2 C3 H7 108.543
C3 C4 H8 108.959 C3 C4 H9 108.959
C4 C3 H6 109.750 C4 C3 H7 109.750
C4 C5 H10 110.636 C4 C5 H11 110.791
C4 C5 H12 110.791 C5 C4 H8 110.164
C5 C4 H9 110.164 H6 C3 H7 107.753
H8 C4 H9 107.497 H10 C5 H11 108.139
H10 C5 H12 108.139 H11 C5 H12 108.244

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