return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2214 0.2572 0.0000   1.2413 -0.1310 0.0000
N2 -2.2319 -0.3321 0.0000   2.1863 0.5584 0.0000
C3 0.0000 0.9887 0.0000   0.1010 -0.9835 0.0000
H4 -0.0939 2.0779 0.0000   0.3057 -2.0575 0.0000
C5 1.2176 0.4042 0.0000   -1.1699 -0.5265 0.0000
H6 2.0883 1.0687 0.0000   -1.9682 -1.2765 0.0000
C7 1.4866 -1.0631 0.0000   -1.5875 0.9056 0.0000
H8 0.5605 -1.6542 0.0000   -0.7266 1.5882 0.0000
H9 2.0858 -1.3451 0.8824   -2.2123 1.1250 0.8824
H10 2.0858 -1.3451 -0.8824   -2.2123 1.1250 -0.8824
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 C7 H8 H9 H10
C1 1.1697 1.4237 2.1416 2.4434 3.4078 3.0128 2.6131 3.7794 3.7794
N2 1.1697 2.5934 3.2217 3.5271 4.5416 3.7897 3.0895 4.5218 4.5218
C3 1.4237 2.5934 1.0932 1.3506 2.0898 2.5338 2.7017 3.2521 3.2521
H4 2.1416 3.2217 1.0932 2.1263 2.4043 3.5162 3.7890 4.1529 4.1529
C5 2.4434 3.5271 1.3506 2.1263 1.0953 1.4918 2.1607 2.1431 2.1431
H6 3.4078 4.5416 2.0898 2.4043 1.0953 2.2151 3.1222 2.5700 2.5700
C7 3.0128 3.7897 2.5338 3.5162 1.4918 2.2151 1.0987 1.1032 1.1032
H8 2.6131 3.0895 2.7017 3.7890 2.1607 3.1222 1.0987 1.7890 1.7890
H9 3.7794 4.5218 3.2521 4.1529 2.1431 2.5700 1.1032 1.7890 1.7648
H10 3.7794 4.5218 3.2521 4.1529 2.1431 2.5700 1.1032 1.7890 1.7648
Maximum atom distance is 4.5416Å 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 123.439 N2 C1 C3 179.331
C3 C5 C7 126.035
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 115.992 C3 C5 H6 117.011
H4 C3 C5 120.569 C5 C7 H8 112.155
C5 C7 H9 110.451 C5 C7 H10 110.451
H6 C5 C7 116.954 H8 C7 H9 108.677
H8 C7 H10 108.677 H9 C7 H10 106.230

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