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

HF/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2375 0.2454 0.0000   1.2605 -0.0514 0.0000
N2 -2.2411 -0.3252 0.0000   2.1640 0.6674 0.0000
C3 0.0000 0.9837 0.0000   0.1519 -0.9719 0.0000
H4 -0.1017 2.0507 0.0000   0.4172 -2.0104 0.0000
C5 1.2095 0.4111 0.0000   -1.1315 -0.5930 0.0000
H6 2.0607 1.0685 0.0000   -1.8709 -1.3740 0.0000
C7 1.5128 -1.0626 0.0000   -1.6587 0.8162 0.0000
H8 0.6166 -1.6662 0.0000   -0.8666 1.5509 0.0000
H9 2.1017 -1.3212 0.8737   -2.2806 0.9807 0.8737
H10 2.1017 -1.3212 -0.8737   -2.2806 0.9807 -0.8737
Atom - Atom Distances (Å)
  C1 N2 C3 H4 C5 H6 C7 H8 H9 H10
C1 1.1545 1.4409 2.1328 2.4525 3.3993 3.0455 2.6631 3.7905 3.7905
N2 1.1545 2.5953 3.1971 3.5282 4.5219 3.8256 3.1567 4.5404 4.5404
C3 1.4409 2.5953 1.0718 1.3381 2.0624 2.5448 2.7207 3.2393 3.2393
H4 2.1328 3.1971 1.0718 2.0994 2.3750 3.5070 3.7856 4.1217 4.1217
C5 2.4525 3.5282 1.3381 2.0994 1.0755 1.5046 2.1602 2.1355 2.1355
H6 3.3993 4.5219 2.0624 2.3750 1.0755 2.2004 3.0925 2.5447 2.5447
C7 3.0455 3.8256 2.5448 3.5070 1.5046 2.2004 1.0804 1.0849 1.0849
H8 2.6631 3.1567 2.7207 3.7856 2.1602 3.0925 1.0804 1.7572 1.7572
H9 3.7905 4.5404 3.2393 4.1217 2.1355 2.5447 1.0849 1.7572 1.7474
H10 3.7905 4.5404 3.2393 4.1217 2.1355 2.5447 1.0849 1.7572 1.7474
Maximum atom distance is 4.5404Å between atoms N2 and H9.
picture of (Z)-2-Butenenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 123.847 N2 C1 C3 178.802
C3 C5 C7 126.963
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H4 115.373 C3 C5 H6 116.988
H4 C3 C5 120.780 C5 C7 H8 112.330
C5 C7 H9 110.052 C5 C7 H10 110.052
H6 C5 C7 116.049 H8 C7 H9 108.488
H8 C7 H10 108.488 H9 C7 H10 107.281

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