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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

B3PW91/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5894 -0.5532 0.0000   -0.4611 0.6639 0.0000
C2 0.0000 0.7414 0.0000   0.7335 -0.1084 0.0000
C3 -0.1128 -1.6940 0.0000   -1.6923 0.1360 0.0000
C4 -0.4716 1.8562 0.0000   1.7674 -0.7378 0.0000
H5 1.6780 -0.5840 0.0000   -0.3324 1.7453 0.0000
H6 0.3857 -2.6579 0.0000   -2.5730 0.7700 0.0000
H7 -1.1979 -1.6921 0.0000   -1.8490 -0.9378 0.0000
H8 -0.8957 2.8310 0.0000   2.6697 -1.2999 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C1 1.4225 1.3396 2.6327 1.0890 2.1146 2.1194 3.6957
C2 1.4225 2.4381 1.2104 2.1383 3.4212 2.7124 2.2734
C3 1.3396 2.4381 3.5683 2.1069 1.0852 1.0851 4.5922
C4 2.6327 1.2104 3.5683 3.2519 4.5949 3.6220 1.0630
H5 1.0890 2.1383 2.1069 3.2519 2.4436 3.0820 4.2762
H6 2.1146 3.4212 1.0852 4.5949 2.4436 1.8549 5.6365
H7 2.1194 2.7124 1.0851 3.6220 3.0820 1.8549 4.5332
H8 3.6957 2.2734 4.5922 1.0630 4.2762 5.6365 4.5332
Maximum atom distance is 5.6365Å 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 178.451 C2 C1 C3 123.910
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H6 121.041 C1 C3 H7 121.513
C2 C1 H5 116.098 C2 C4 H8 179.414
C3 C1 H5 119.993 H6 C3 H7 117.446

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