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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

B3LYPultrafine/6-31G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8341 0.0000   0.8341 0.0000 0.0000
C2 0.7223 -0.4170 0.0000   -0.4170 0.7223 0.0000
C3 -0.7223 -0.4170 0.0000   -0.4170 -0.7223 0.0000
C4 0.0000 2.1695 0.0000   2.1695 0.0000 0.0000
C5 1.8788 -1.0847 0.0000   -1.0847 1.8788 0.0000
C6 -1.8788 -1.0847 0.0000   -1.0847 -1.8788 0.0000
H7 -0.9279 2.7346 0.0000   2.7346 -0.9279 0.0000
H8 0.9279 2.7346 0.0000   2.7346 0.9279 0.0000
H9 2.8322 -0.5638 0.0000   -0.5638 2.8322 0.0000
H10 1.9043 -2.1709 0.0000   -2.1709 1.9043 0.0000
H11 -1.9043 -2.1709 0.0000   -2.1709 -1.9043 0.0000
H12 -2.8322 -0.5638 0.0000   -0.5638 -2.8322 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4447 1.4447 1.3354 2.6855 2.6855 2.1149 2.1149 3.1583 3.5575 3.5575 3.1583
C2 1.4447 1.4447 2.6855 1.3354 2.6855 3.5575 3.1583 2.1149 2.1149 3.1583 3.5575
C3 1.4447 1.4447 2.6855 2.6855 1.3354 3.1583 3.5575 3.5575 3.1583 2.1149 2.1149
C4 1.3354 2.6855 2.6855 3.7576 3.7576 1.0864 1.0864 3.9360 4.7397 4.7397 3.9360
C5 2.6855 1.3354 2.6855 3.7576 3.7576 4.7397 3.9360 1.0864 1.0864 3.9360 4.7397
C6 2.6855 2.6855 1.3354 3.7576 3.7576 3.9360 4.7397 4.7397 3.9360 1.0864 1.0864
H7 2.1149 3.5575 3.1583 1.0864 4.7397 3.9360 1.8557 5.0017 5.6643 5.0017 3.8086
H8 2.1149 3.1583 3.5575 1.0864 3.9360 4.7397 1.8557 3.8086 5.0017 5.6643 5.0017
H9 3.1583 2.1149 3.5575 3.9360 1.0864 4.7397 5.0017 3.8086 1.8557 5.0017 5.6643
H10 3.5575 2.1149 3.1583 4.7397 1.0864 3.9360 5.6643 5.0017 1.8557 3.8086 5.0017
H11 3.5575 3.1583 2.1149 4.7397 3.9360 1.0864 5.0017 5.6643 5.0017 3.8086 1.8557
H12 3.1583 3.5575 2.1149 3.9360 4.7397 1.0864 3.8086 5.0017 5.6643 5.0017 1.8557
Maximum atom distance is 5.6643Å between atoms H7 and H10.
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 121.345 C1 C4 H8 121.345
C2 C5 H9 121.345 C2 C5 H10 121.345
C3 C6 H11 121.345 C3 C6 H12 121.345
H7 C4 H8 117.309 H9 C5 H10 117.309
H11 C6 H12 117.309

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