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Geometry for C6H6 (Trimethylenecycopropane) 1A' D3H

1910171554
InChI=1S/C6H6/c1-4-5(2)6(4)3/h1-3H2 INChIKey=UPWZWQGQRNPKTE-UHFFFAOYSA-N

QCISD/aug-cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8363 0.0000   -0.5105 0.6624 0.0000
C2 0.7242 -0.4181 0.0000   0.8289 0.1109 0.0000
C3 -0.7242 -0.4181 0.0000   -0.3184 -0.7733 0.0000
C4 0.0000 2.1672 0.0000   -1.3230 1.7165 0.0000
C5 1.8768 -1.0836 0.0000   2.1480 0.2875 0.0000
C6 -1.8768 -1.0836 0.0000   -0.8251 -2.0040 0.0000
H7 -0.9277 2.7233 0.0000   -2.3973 1.5907 0.0000
H8 0.9277 2.7233 0.0000   -0.9277 2.7233 0.0000
H9 2.8223 -0.5583 0.0000   2.5762 1.2807 0.0000
H10 1.8946 -2.1651 0.0000   2.8223 -0.5583 0.0000
H11 -1.8946 -2.1651 0.0000   -0.1789 -2.8714 0.0000
H12 -2.8223 -0.5583 0.0000   -1.8946 -2.1651 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4484 1.4484 1.3309 2.6848 2.6848 2.1028 2.1028 3.1480 3.5493 3.5493 3.1480
C2 1.4484 1.4484 2.6848 1.3309 2.6848 3.5493 3.1480 2.1028 2.1028 3.1480 3.5493
C3 1.4484 1.4484 2.6848 2.6848 1.3309 3.1480 3.5493 3.5493 3.1480 2.1028 2.1028
C4 1.3309 2.6848 2.6848 3.7537 3.7537 1.0816 1.0816 3.9234 4.7284 4.7284 3.9234
C5 2.6848 1.3309 2.6848 3.7537 3.7537 4.7284 3.9234 1.0816 1.0816 3.9234 4.7284
C6 2.6848 2.6848 1.3309 3.7537 3.7537 3.9234 4.7284 4.7284 3.9234 1.0816 1.0816
H7 2.1028 3.5493 3.1480 1.0816 4.7284 3.9234 1.8554 4.9831 5.6446 4.9831 3.7892
H8 2.1028 3.1480 3.5493 1.0816 3.9234 4.7284 1.8554 3.7892 4.9831 5.6446 4.9831
H9 3.1480 2.1028 3.5493 3.9234 1.0816 4.7284 4.9831 3.7892 1.8554 4.9831 5.6446
H10 3.5493 2.1028 3.1480 4.7284 1.0816 3.9234 5.6446 4.9831 1.8554 3.7892 4.9831
H11 3.5493 3.1480 2.1028 4.7284 3.9234 1.0816 4.9831 5.6446 4.9831 3.7892 1.8554
H12 3.1480 3.5493 2.1028 3.9234 4.7284 1.0816 3.7892 4.9831 5.6446 4.9831 1.8554
Maximum atom distance is 5.6446Å between atoms H9 and H12.
picture of Trimethylenecycopropane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 60.000 C1 C2 C5 150.000
C1 C3 C2 60.000 C1 C3 C6 150.000
C2 C1 C3 60.000 C2 C1 C4 150.000
C2 C3 C6 150.000 C3 C1 C4 150.000
C3 C2 C5 150.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H7 120.943 C1 C4 H8 120.943
C2 C5 H9 120.943 C2 C5 H10 120.943
C3 C6 H11 120.943 C3 C6 H12 120.943
H7 C4 H8 118.115 H9 C5 H10 118.114
H11 C6 H12 118.114

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