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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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5897 -0.5559 0.0000   -0.4525 0.6723 0.0000
C2 0.0000 0.7441 0.0000   0.7342 -0.1212 0.0000
C3 -0.1103 -1.6845 0.0000   -1.6800 0.1655 0.0000
C4 -0.4720 1.8459 0.0000   1.7444 -0.7663 0.0000
H5 1.6729 -0.5841 0.0000   -0.3039 1.7457 0.0000
H6 0.3878 -2.6440 0.0000   -2.5456 0.8132 0.0000
H7 -1.1919 -1.6818 0.0000   -1.8535 -0.9021 0.0000
H8 -0.9132 2.8123 0.0000   2.6260 -1.3590 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4275 1.3280 2.6260 1.0836 2.0978 2.1075 3.6883
C2 1.4275 2.4311 1.1986 2.1360 3.4102 2.7029 2.2608
C3 1.3280 2.4311 3.5489 2.0954 1.0811 1.0816 4.5679
C4 2.6260 1.1986 3.5489 3.2412 4.5715 3.6004 1.0623
H5 1.0836 2.1360 2.0954 3.2412 2.4279 3.0679 4.2689
H6 2.0978 3.4102 1.0811 4.5715 2.4279 1.8497 5.6093
H7 2.1075 2.7029 1.0816 3.6004 3.0679 1.8497 4.5027
H8 3.6883 2.2608 4.5679 1.0623 4.2689 5.6093 4.5027
Maximum atom distance is 5.6093Å 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 178.790 C2 C1 C3 123.795
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.759 C1 C3 H7 121.665
C2 C1 H5 115.889 C2 C4 H8 178.647
C3 C1 H5 120.317 H6 C3 H7 117.576

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