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Geometry for C2H3CCH (1-Buten-3-yne) 1A' C1

1910171554
InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 INChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5877 -0.5276 0.0000   -0.4418 0.6547 0.0000
C2 0.0000 0.7891 0.0000   0.7817 -0.1085 0.0000
C3 -0.1228 -1.6869 0.0000   -1.6878 0.1103 0.0000
C4 -0.4607 1.9250 0.0000   1.8434 -0.7210 0.0000
H5 1.6783 -0.5659 0.0000   -0.3298 1.7401 0.0000
H6 0.3870 -2.6476 0.0000   -2.5693 0.7473 0.0000
H7 -1.2108 -1.6929 0.0000   -1.8433 -0.9665 0.0000
H8 -0.8715 2.9080 0.0000   2.7606 -1.2630 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4420 1.3597 2.6673 1.0912 2.1295 2.1430 3.7327
C2 1.4420 2.4791 1.2257 2.1570 3.4585 2.7616 2.2911
C3 1.3597 2.4791 3.6277 2.1214 1.0876 1.0880 4.6555
C4 2.6673 1.2257 3.6277 3.2832 4.6505 3.6948 1.0654
H5 1.0912 2.1570 2.1214 3.2832 2.4497 3.1010 4.3092
H6 2.1295 3.4585 1.0876 4.6505 2.4497 1.8613 5.6964
H7 2.1430 2.7616 1.0880 3.6948 3.1010 1.8613 4.6134
H8 3.7327 2.2911 4.6555 1.0654 4.3092 5.6964 4.6134
Maximum atom distance is 5.6964Å between atoms H6 and H8.
picture of 1-Buten-3-yne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 178.024 C2 C1 C3 124.446
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.549 C1 C3 H7 121.816
C2 C1 H5 116.063 C2 C4 H8 179.398
C3 C1 H5 119.491 H6 C3 H7 117.634

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