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

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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.1779 0.2982 0.0000   -1.2006 0.1871 0.0000
N2 -2.1918 -0.2777 0.0000   -2.1564 -0.4807 0.0000
C3 0.0000 0.9772 0.0000   -0.0910 0.9729 0.0000
H4 -0.0309 2.0325 0.0000   -0.2201 2.0208 0.0000
C5 1.2129 0.3710 0.0000   1.1730 0.4824 0.0000
H6 2.0668 0.9919 0.0000   1.9653 1.1801 0.0000
C7 1.4336 -1.0907 0.0000   1.5290 -0.9523 0.0000
H8 0.4928 -1.6416 0.0000   0.6436 -1.5885 0.0000
H9 2.0014 -1.3865 0.8842   2.1219 -1.1940 0.8842
H10 2.0014 -1.3865 -0.8842   2.1219 -1.1940 -0.8842
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 C7 H8 H9 H10
C1 1.1660 1.3596 2.0794 2.3919 3.3180 2.9578 2.5600 3.7052 3.7052
N2 1.1660 2.5257 3.1634 3.4660 4.4438 3.7154 3.0112 4.4266 4.4266
C3 1.3596 2.5257 1.0558 1.3559 2.0668 2.5162 2.6647 3.2210 3.2210
H4 2.0794 3.1634 1.0558 2.0755 2.3416 3.4495 3.7112 4.0746 4.0746
C5 2.3919 3.4660 1.3559 2.0755 1.0557 1.4783 2.1376 2.1196 2.1196
H6 3.3180 4.4438 2.0668 2.3416 1.0557 2.1767 3.0680 2.5383 2.5383
C7 2.9578 3.7154 2.5162 3.4495 1.4783 2.1767 1.0903 1.0917 1.0917
H8 2.5600 3.0112 2.6647 3.7112 2.1376 3.0680 1.0903 1.7672 1.7672
H9 3.7052 4.4266 3.2210 4.0746 2.1196 2.5383 1.0917 1.7672 1.7685
H10 3.7052 4.4266 3.2210 4.0746 2.1196 2.5383 1.0917 1.7672 1.7685
Maximum atom distance is 4.4438Å between atoms N2 and H6.
picture of (Z)-2-Butenenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 123.484 N2 C1 C3 179.635
C3 C5 C7 125.140
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 118.285 C3 C5 H6 117.424
H4 C3 C5 118.231 C5 C7 H8 111.766
C5 C7 H9 110.221 C5 C7 H10 110.221
H6 C5 C7 117.436 H8 C7 H9 108.173
H8 C7 H10 108.173 H9 C7 H10 108.180

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