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Geometry for (Methylenecyclopropane) 1A1 C2V

1910171554
InChI=1S/C4H6/c1-4-2-3-4/h1-3H2 INChIKey=XSGHLZBESSREDT-UHFFFAOYSA-N

LSDA/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 1.6249   1.6249 0.0000 0.0000
C2 0.0000 0.0000 0.3114   0.3114 0.0000 0.0000
H3 0.0000 0.9343 2.1913   2.1913 0.9343 0.0000
H4 0.0000 -0.9343 2.1913   2.1913 -0.9343 0.0000
C5 0.0000 0.7607 -0.9241   -0.9241 0.7607 0.0000
C6 0.0000 -0.7607 -0.9241   -0.9241 -0.7607 0.0000
H7 0.9181 1.2696 -1.2278   -1.2278 1.2696 0.9181
H8 -0.9181 1.2696 -1.2278   -1.2278 1.2696 -0.9181
H9 -0.9181 -1.2696 -1.2278   -1.2278 -1.2696 -0.9181
H10 0.9181 -1.2696 -1.2278   -1.2278 -1.2696 0.9181
Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C1 1.3135 1.0926 1.0926 2.6601 2.6601 3.2546 3.2546 3.2546 3.2546
C2 1.3135 2.0993 2.0993 1.4510 1.4510 2.1963 2.1963 2.1963 2.1963
H3 1.0926 2.0993 1.8686 3.1203 3.5467 3.5560 3.5560 4.1701 4.1701
H4 1.0926 2.0993 1.8686 3.5467 3.1203 4.1701 4.1701 3.5560 3.5560
C5 2.6601 1.4510 3.1203 3.5467 1.5215 1.0927 1.0927 2.2489 2.2489
C6 2.6601 1.4510 3.5467 3.1203 1.5215 2.2489 2.2489 1.0927 1.0927
H7 3.2546 2.1963 3.5560 4.1701 1.0927 2.2489 1.8362 3.1335 2.5392
H8 3.2546 2.1963 3.5560 4.1701 1.0927 2.2489 1.8362 2.5392 3.1335
H9 3.2546 2.1963 4.1701 3.5560 2.2489 1.0927 3.1335 2.5392 1.8362
H10 3.2546 2.1963 4.1701 3.5560 2.2489 1.0927 2.5392 3.1335 1.8362
Maximum atom distance is 4.1701Å between atoms H3 and H9.
picture of Methylenecyclopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 148.379 C1 C2 C6 148.379
C2 C5 C6 58.379 C2 C6 C5 58.379
C5 C2 C6 63.243
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H3 121.225 C2 C1 H4 121.225
C2 C5 H7 118.736 C2 C5 H8 118.736
C2 C6 H9 118.736 C2 C6 H10 118.736
H3 C1 H4 117.549 C5 C6 H9 117.754
C5 C6 H10 117.754 C6 C5 H7 117.754
C6 C5 H8 117.754 H7 C5 H8 114.322
H9 C6 H10 114.322

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