return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C6H6 (Trimethylenecycopropane) 1A' D3H

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

mPW1PW91/6-31G**


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8317 0.0000   0.6891 0.4657 0.0000
C2 0.7203 -0.4159 0.0000   -0.7478 0.3640 0.0000
C3 -0.7203 -0.4159 0.0000   0.0587 -0.8296 0.0000
C4 0.0000 2.1637 0.0000   1.7927 1.2114 0.0000
C5 1.8738 -1.0818 0.0000   -1.9455 0.9468 0.0000
C6 -1.8738 -1.0818 0.0000   0.1528 -2.1583 0.0000
H7 -0.9279 2.7244 0.0000   2.7768 0.7566 0.0000
H8 0.9279 2.7244 0.0000   1.7378 2.2942 0.0000
H9 2.8233 -0.5586 0.0000   -2.0436 2.0265 0.0000
H10 1.8954 -2.1658 0.0000   -2.8557 0.3579 0.0000
H11 -1.8954 -2.1658 0.0000   -0.7332 -2.7831 0.0000
H12 -2.8233 -0.5586 0.0000   1.1179 -2.6521 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.4406 1.4406 1.3320 2.6782 2.6782 2.1079 2.1079 3.1471 3.5465 3.5465 3.1471
C2 1.4406 1.4406 2.6782 1.3320 2.6782 3.5465 3.1471 2.1079 2.1079 3.1471 3.5465
C3 1.4406 1.4406 2.6782 2.6782 1.3320 3.1471 3.5465 3.5465 3.1471 2.1079 2.1079
C4 1.3320 2.6782 2.6782 3.7476 3.7476 1.0841 1.0841 3.9220 4.7262 4.7262 3.9220
C5 2.6782 1.3320 2.6782 3.7476 3.7476 4.7262 3.9220 1.0841 1.0841 3.9220 4.7262
C6 2.6782 2.6782 1.3320 3.7476 3.7476 3.9220 4.7262 4.7262 3.9220 1.0841 1.0841
H7 2.1079 3.5465 3.1471 1.0841 4.7262 3.9220 1.8558 4.9849 5.6467 4.9849 3.7909
H8 2.1079 3.1471 3.5465 1.0841 3.9220 4.7262 1.8558 3.7909 4.9849 5.6467 4.9849
H9 3.1471 2.1079 3.5465 3.9220 1.0841 4.7262 4.9849 3.7909 1.8558 4.9849 5.6467
H10 3.5465 2.1079 3.1471 4.7262 1.0841 3.9220 5.6467 4.9849 1.8558 3.7909 4.9849
H11 3.5465 3.1471 2.1079 4.7262 3.9220 1.0841 4.9849 5.6467 4.9849 3.7909 1.8558
H12 3.1471 3.5465 2.1079 3.9220 4.7262 1.0841 3.7909 4.9849 5.6467 4.9849 1.8558
Maximum atom distance is 5.6467Å 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 121.144 C1 C4 H8 121.144
C2 C5 H9 121.144 C2 C5 H10 121.144
C3 C6 H11 121.144 C3 C6 H12 121.144
H7 C4 H8 117.713 H9 C5 H10 117.713
H11 C6 H12 117.713

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