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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

B3LYP/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2351 0.2562 0.0000   1.2551 -0.1258 0.0000
N2 -2.2646 -0.3300 0.0000   2.2178 0.5647 0.0000
C3 0.0000 0.9910 0.0000   0.1035 -0.9855 0.0000
H4 -0.0962 2.0747 0.0000   0.3123 -2.0533 0.0000
C5 1.2267 0.4084 0.0000   -1.1774 -0.5343 0.0000
H6 2.0922 1.0728 0.0000   -1.9687 -1.2854 0.0000
C7 1.5145 -1.0695 0.0000   -1.6179 0.9055 0.0000
H8 0.5989 -1.6685 0.0000   -0.7699 1.5969 0.0000
H9 2.1104 -1.3426 0.8824   -2.2391 1.1149 0.8824
H10 2.1104 -1.3426 -0.8824   -2.2391 1.1149 -0.8824
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 C7 H8 H9 H10
C1 1.1847 1.4372 2.1458 2.4666 3.4261 3.0525 2.6586 3.8115 3.8115
N2 1.1847 2.6217 3.2380 3.5686 4.5771 3.8508 3.1609 4.5765 4.5765
C3 1.4372 2.6217 1.0880 1.3580 2.0938 2.5572 2.7261 3.2677 3.2677
H4 2.1458 3.2380 1.0880 2.1276 2.4069 3.5328 3.8073 4.1624 4.1624
C5 2.4666 3.5686 1.3580 2.1276 1.0911 1.5057 2.1698 2.1507 2.1507
H6 3.4261 4.5771 2.0938 2.4069 1.0911 2.2188 3.1217 2.5716 2.5716
C7 3.0525 3.8508 2.5572 3.5328 1.5057 2.2188 1.0941 1.0992 1.0992
H8 2.6586 3.1609 2.7261 3.8073 2.1698 3.1217 1.0941 1.7803 1.7803
H9 3.8115 4.5765 3.2677 4.1624 2.1507 2.5716 1.0992 1.7803 1.7648
H10 3.8115 4.5765 3.2677 4.1624 2.1507 2.5716 1.0992 1.7803 1.7648
Maximum atom distance is 4.5771Å 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 123.850 N2 C1 C3 178.910
C3 C5 C7 126.421
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 115.676 C3 C5 H6 117.088
H4 C3 C5 120.474 C5 C7 H8 112.176
C5 C7 H9 110.332 C5 C7 H10 110.332
H6 C5 C7 116.492 H8 C7 H9 108.520
H8 C7 H10 108.520 H9 C7 H10 106.785

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