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Geometry for (ethyl cyanide) 1A' Cs

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

HSEh1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5110 0.5655 0.0000   -1.5418 0.4751 0.0000
C2 0.0000 0.8111 0.0000   -0.4954 -0.6422 0.0000
C3 -0.7670 -0.4322 0.0000   0.8712 -0.1263 0.0000
N4 -1.3637 -1.4259 0.0000   1.9506 0.2960 0.0000
H5 2.0422 1.5217 0.0000   -2.5465 0.0425 0.0000
H6 1.8156 0.0015 0.8856   -1.4385 1.1078 0.8856
H7 1.8156 0.0015 -0.8856   -1.4385 1.1078 -0.8856
H8 -0.2960 1.3946 0.8796   -0.6175 -1.2850 0.8796
H9 -0.2960 1.3946 -0.8796   -0.6175 -1.2850 -0.8796
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9
C1 1.5308 2.4869 3.4970 1.0939 1.0933 1.0933 2.1740 2.1740
C2 1.5308 1.4608 2.6198 2.1624 2.1763 2.1763 1.0963 1.0963
C3 2.4869 1.4608 1.1591 3.4219 2.7645 2.7645 2.0815 2.0815
N4 3.4970 2.6198 1.1591 4.5043 3.5958 3.5958 3.1414 3.1414
H5 1.0939 2.1624 3.4219 4.5043 1.7739 1.7739 2.5015 2.5015
H6 1.0933 2.1763 2.7645 3.5958 1.7739 1.7713 2.5298 3.0848
H7 1.0933 2.1763 2.7645 3.5958 1.7739 1.7713 3.0848 2.5298
H8 2.1740 1.0963 2.0815 3.1414 2.5015 2.5298 3.0848 1.7593
H9 2.1740 1.0963 2.0815 3.1414 2.5015 3.0848 2.5298 1.7593
Maximum atom distance is 4.5043Å 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 112.440 C2 C3 N4 179.313
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.605 C1 C2 H9 110.605
C2 C1 H5 109.825 C2 C1 H6 110.965
C2 C1 H7 110.965 C3 C2 H8 108.133
C3 C2 H9 108.133 H5 C1 H6 108.398
H5 C1 H7 108.398 H6 C1 H7 108.207
H8 C2 H9 106.712

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