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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

B1B95/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5820 -0.5553 0.0000   -0.4626 0.6582 0.0000
C2 0.0000 0.7408 0.0000   0.7325 -0.1102 0.0000
C3 -0.1175 -1.6928 0.0000   -1.6914 0.1356 0.0000
C4 -0.4597 1.8578 0.0000   1.7688 -0.7310 0.0000
H5 1.6685 -0.5924 0.0000   -0.3376 1.7381 0.0000
H6 0.3841 -2.6529 0.0000   -2.5662 0.7745 0.0000
H7 -1.2009 -1.6940 0.0000   -1.8537 -0.9356 0.0000
H8 -0.8807 2.8363 0.0000   2.6737 -1.2928 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4208 1.3353 2.6284 1.0871 2.1069 2.1155 3.6936
C2 1.4208 2.4364 1.2080 2.1357 3.4153 2.7148 2.2731
C3 1.3353 2.4364 3.5671 2.0977 1.0832 1.0834 4.5929
C4 2.6284 1.2080 3.5671 3.2455 4.5890 3.6283 1.0652
H5 1.0871 2.1357 2.0977 3.2455 2.4280 3.0736 4.2725
H6 2.1069 3.4153 1.0832 4.5890 2.4280 1.8525 5.6330
H7 2.1155 2.7148 1.0834 3.6283 3.0736 1.8525 4.5415
H8 3.6936 2.2731 4.5929 1.0652 4.2725 5.6330 4.5415
Maximum atom distance is 5.6330Å 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 178.186 C2 C1 C3 124.226
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.825 C1 C3 H7 121.654
C2 C1 H5 116.139 C2 C4 H8 179.089
C3 C1 H5 119.635 H6 C3 H7 117.521

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