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Geometry for C4H5N ((E)-2-Butenenitrile) 1A' CS

1910171554
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+ INChIKey=NKKMVIVFRUYPLQ-NSCUHMNNSA-N

HF/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.6468 0.4403 0.0000   -2.4678 -1.0532 0.0000
H2 2.6266 -1.0906 0.8743   -2.8099 0.4391 0.8743
H3 2.6266 -1.0906 -0.8743   -2.8099 0.4391 -0.8743
C4 2.2489 -0.5676 0.0000   -2.3193 0.0201 0.0000
H5 0.2715 -1.5362 0.0000   -0.6268 1.4285 0.0000
C6 0.7521 -0.5716 0.0000   -0.8658 0.3777 0.0000
H7 0.4232 1.5012 0.0000   -0.0565 -1.5587 0.0000
C8 0.0000 0.5133 0.0000   0.1213 -0.4988 0.0000
N9 -2.5681 0.4080 0.0000   2.5918 0.2104 0.0000
C10 -1.4373 0.4458 0.0000   1.5019 -0.0936 0.0000
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 C6 H7 C8 N9 C10
H1 1.7631 1.7631 1.0835 3.0900 2.1480 2.4638 2.6478 5.2150 4.0841
H2 1.7631 1.7485 1.0866 2.5513 2.1325 3.5124 3.1994 5.4768 4.4317
H3 1.7631 1.7485 1.0866 2.5513 2.1325 3.5124 3.1994 5.4768 4.4317
C4 1.0835 1.0866 1.0866 2.2018 1.4968 2.7592 2.4952 4.9148 3.8229
H5 3.0900 2.5513 2.5513 2.2018 1.0776 3.0412 2.0674 3.4414 2.6169
C6 2.1480 2.1325 2.1325 1.4968 1.0776 2.0988 1.3201 3.4617 2.4142
H7 2.4638 3.5124 3.5124 2.7592 3.0412 2.0988 1.0747 3.1848 2.1390
C8 2.6478 3.1994 3.1994 2.4952 2.0674 1.3201 1.0747 2.5703 1.4389
N9 5.2150 5.4768 5.4768 4.9148 3.4414 3.4617 3.1848 2.5703 1.1315
C10 4.0841 4.4317 4.4317 3.8229 2.6169 2.4142 2.1390 1.4389 1.1315
Maximum atom distance is 5.4768Å between atoms H2 and N9.
picture of (E)-2-Butenenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C4 C6 C8 124.576 C6 C8 C10 122.039
C8 C10 N9 179.223
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 108.669 H1 C4 H3 108.669
H1 C4 C6 111.700 H2 C4 H3 107.146
H2 C4 C6 110.264 H3 C4 C6 110.264
C4 C6 H5 116.636 H5 C6 C8 118.788
C6 C8 H7 122.082 H7 C8 C10 115.879

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