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Geometry for (ethyl cyanide) 1A' Cs

1910171554
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 INChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N

HF/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5178 0.5654 0.0000   -1.5471 0.4794 0.0000
C2 0.0000 0.8206 0.0000   -0.5012 -0.6497 0.0000
C3 -0.7759 -0.4457 0.0000   0.8866 -0.1211 0.0000
N4 -1.3621 -1.4208 0.0000   1.9463 0.2929 0.0000
H5 2.0441 1.5151 0.0000   -2.5440 0.0490 0.0000
H6 1.8175 0.0061 0.8800   -1.4428 1.1053 0.8800
H7 1.8175 0.0061 -0.8800   -1.4428 1.1053 -0.8800
H8 -0.2979 1.3880 0.8752   -0.6120 -1.2810 0.8752
H9 -0.2979 1.3880 -0.8752   -0.6120 -1.2810 -0.8752
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9
C1 1.5391 2.5067 3.4984 1.0858 1.0849 1.0849 2.1770 2.1770
C2 1.5391 1.4851 2.6228 2.1589 2.1774 2.1774 1.0847 1.0847
C3 2.5067 1.4851 1.1378 3.4347 2.7756 2.7756 2.0873 2.0873
N4 3.4984 2.6228 1.1378 4.4969 3.5945 3.5945 3.1286 3.1286
H5 1.0858 2.1589 3.4347 4.4969 1.7615 1.7615 2.5034 2.5034
H6 1.0849 2.1774 2.7756 3.5945 1.7615 1.7600 2.5268 3.0765
H7 1.0849 2.1774 2.7756 3.5945 1.7615 1.7600 3.0765 2.5268
H8 2.1770 1.0847 2.0873 3.1286 2.5034 2.5268 3.0765 1.7503
H9 2.1770 1.0847 2.0873 3.1286 2.5034 3.0765 2.5268 1.7503
Maximum atom distance is 4.4969Å between atoms N4 and H5.
picture of ethyl cyanide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.954 C2 C3 N4 179.516
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.950 C1 C2 H9 110.950
C2 C1 H5 109.453 C2 C1 H6 110.972
C2 C1 H7 110.972 C3 C2 H8 107.611
C3 C2 H9 107.611 H5 C1 H6 108.481
H5 C1 H7 108.481 H6 C1 H7 108.410
H8 C2 H9 107.570

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