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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

HF/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5827 -0.5657 0.0000   -0.4696 0.6625 0.0000
C2 0.0000 0.7495 0.0000   0.7406 -0.1149 0.0000
C3 -0.1245 -1.6808 0.0000   -1.6801 0.1347 0.0000
C4 -0.4514 1.8457 0.0000   1.7547 -0.7291 0.0000
H5 1.6584 -0.6018 0.0000   -0.3404 1.7311 0.0000
H6 0.3611 -2.6401 0.0000   -2.5535 0.7616 0.0000
H7 -1.1997 -1.6686 0.0000   -1.8329 -0.9296 0.0000
H8 -0.8604 2.8182 0.0000   2.6530 -1.2824 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4385 1.3205 2.6238 1.0763 2.0862 2.0960 3.6788
C2 1.4385 2.4335 1.1855 2.1392 3.4088 2.6994 2.2405
C3 1.3205 2.4335 3.5417 2.0840 1.0752 1.0752 4.5588
C4 2.6238 1.1855 3.5417 3.2314 4.5588 3.5931 1.0550
H5 1.0763 2.1392 2.0840 3.2314 2.4161 3.0507 4.2475
H6 2.0862 3.4088 1.0752 4.5588 2.4161 1.8384 5.5933
H7 2.0960 2.6994 1.0752 3.5931 3.0507 1.8384 4.4997
H8 3.6788 2.2405 4.5588 1.0550 4.2475 5.5933 4.4997
Maximum atom distance is 5.5933Å 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 178.484 C2 C1 C3 123.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 120.768 C1 C3 H7 121.732
C2 C1 H5 115.820 C2 C4 H8 179.569
C3 C1 H5 120.458 H6 C3 H7 117.501

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