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Geometry for C3H4 (cyclopropene) 1A1 C2v

1910171554
InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2 INChIKey=OOXWYYGXTJLWHA-UHFFFAOYSA-N

PBEPBEultrafine/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.8635   0.8635 0.0000 0.0000
C2 0.0000 0.6489 -0.5012   -0.5012 0.6489 0.0000
C3 0.0000 -0.6489 -0.5012   -0.5012 -0.6489 0.0000
H4 0.0000 1.5853 -1.0459   -1.0459 1.5853 0.0000
H5 0.0000 -1.5853 -1.0459   -1.0459 -1.5853 0.0000
H6 0.9188 0.0000 1.4627   1.4627 0.0000 0.9188
H7 -0.9188 0.0000 1.4627   1.4627 0.0000 -0.9188
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.5111 1.5111 2.4817 2.4817 1.0969 1.0969
C2 1.5111 1.2978 1.0832 2.2996 2.2632 2.2632
C3 1.5111 1.2978 2.2996 1.0832 2.2632 2.2632
H4 2.4817 1.0832 2.2996 3.1705 3.1065 3.1065
H5 2.4817 2.2996 1.0832 3.1705 3.1065 3.1065
H6 1.0969 2.2632 2.2632 3.1065 3.1065 1.8376
H7 1.0969 2.2632 2.2632 3.1065 3.1065 1.8376
Maximum atom distance is 3.1705Å between atoms H4 and H5.
picture of cyclopropene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 64.570 C1 C3 C2 64.570
C2 C1 C3 50.861
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 145.616 C1 C3 H5 145.616
C2 C1 H6 119.559 C2 C1 H7 119.559
C2 C3 H5 149.815 C3 C1 H6 119.559
C3 C1 H7 119.559 C3 C2 H4 149.815
H6 C1 H7 113.780

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