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 ((E)-2-Butenenitrile) 1A' CS

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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.6728 0.4047 0.0000   -2.4871 -1.0594 0.0000
H2 2.6454 -1.1525 0.8846   -2.8493 0.4554 0.8846
H3 2.6454 -1.1525 -0.8846   -2.8493 0.4554 -0.8846
C4 2.2554 -0.6152 0.0000   -2.3376 0.0325 0.0000
H5 0.2567 -1.5846 0.0000   -0.6442 1.4703 0.0000
C6 0.7604 -0.6095 0.0000   -0.8885 0.4003 0.0000
H7 0.4671 1.5031 0.0000   -0.0770 -1.5721 0.0000
C8 0.0000 0.5102 0.0000   0.1274 -0.4941 0.0000
N9 -2.6036 0.4818 0.0000   2.6414 0.1836 0.0000
C10 -1.4262 0.4826 0.0000   1.5015 -0.1112 0.0000
Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 C6 H7 C8 N9 C10
H1 1.7911 1.7911 1.1020 3.1297 2.1647 2.4641 2.6749 5.2770 4.0997
H2 1.7911 1.7692 1.1060 2.5836 2.1518 3.5467 3.2473 5.5682 4.4758
H3 1.7911 1.7692 1.1060 2.5836 2.1518 3.5467 3.2473 5.5682 4.4758
C4 1.1020 1.1060 1.1060 2.2214 1.4950 2.7722 2.5206 4.9813 3.8417
H5 3.1297 2.5836 2.5836 2.2214 1.0975 3.0948 2.1105 3.5286 2.6656
C6 2.1647 2.1518 2.1518 1.4950 1.0975 2.1329 1.3535 3.5366 2.4441
H7 2.4641 3.5467 3.5467 2.7722 3.0948 2.1329 1.0973 3.2361 2.1508
C8 2.6749 3.2473 3.2473 2.5206 2.1105 1.3535 1.0973 2.6038 1.4264
N9 5.2770 5.5682 5.5682 4.9813 3.5286 3.5366 3.2361 2.6038 1.1775
C10 4.0997 4.4758 4.4758 3.8417 2.6656 2.4441 2.1508 1.4264 1.1775
Maximum atom distance is 5.5682Å 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 124.398 C6 C8 C10 123.072
C8 C10 N9 178.930
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C4 H2 108.423 H1 C4 H3 108.423
H1 C4 C6 112.041 H2 C4 H3 106.226
H2 C4 C6 110.757 H3 C4 C6 110.757
C4 C6 H5 117.104 H5 C6 C8 118.498
C6 C8 H7 120.624 H7 C8 C10 116.304

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