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Geometry for C12H10 (Heptalene) 1A C2

1910171554
InChI=1S/C12H10/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1-10H INChIKey=DDTGNKBZWQHIEH-UHFFFAOYSA-N

QCISD/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5187 0.9947 -0.2437   -0.9930 1.5198 -0.2437
C2 1.0817 2.2805 -0.7757   -2.2793 1.0842 -0.7757
C3 -0.0568 2.9445 -0.4622   -2.9445 -0.0535 -0.4622
C4 -1.0817 2.4995 0.4784   -2.5007 -1.0789 0.4784
C5 -1.3747 1.2234 0.8065   -1.2249 -1.3734 0.8065
C6 -0.7432 0.0202 0.2079   -0.0211 -0.7432 0.2079
C7 0.7432 -0.0202 0.2079   0.0211 0.7432 0.2079
C8 1.3747 -1.2234 0.8065   1.2249 1.3734 0.8065
C9 1.0817 -2.4995 0.4784   2.5007 1.0789 0.4784
C10 0.0568 -2.9445 -0.4622   2.9445 0.0535 -0.4622
C11 -1.0817 -2.2805 -0.7757   2.2793 -1.0842 -0.7757
C12 -1.5187 -0.9947 -0.2437   0.9930 -1.5198 -0.2437
H13 2.6001 0.8389 -0.2212   -0.8360 2.6011 -0.2212
H14 1.7881 2.7779 -1.4425   -2.7759 1.7912 -1.4425
H15 -0.2032 3.9349 -0.8955   -3.9351 -0.1989 -0.8955
H16 -1.6702 3.2898 0.9485   -3.2917 -1.6666 0.9485
H17 -2.1611 1.0442 1.5425   -1.0466 -2.1599 1.5425
H18 2.1611 -1.0442 1.5425   1.0466 2.1599 1.5425
H19 1.6702 -3.2898 0.9485   3.2917 1.6666 0.9485
H20 0.2032 -3.9349 -0.8955   3.9351 0.1989 -0.8955
H21 -1.7881 -2.7779 -1.4425   2.7759 -1.7912 -1.4425
H22 -2.6001 -0.8389 -0.2212   0.8360 -2.6011 -0.2212
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 H13 H14 H15 H16 H17 H18 H19 H20 H21 H22
C1 1.4586 2.5163 3.0900 3.0866 2.5040 1.3548 2.4584 3.5947 4.2074 4.2157 3.6309 1.0928 2.1655 3.4692 4.1059 4.0907 2.7857 4.4498 5.1436 5.1579 4.5086
C2 1.4586 1.3547 2.5101 3.1072 3.0670 2.5249 3.8557 4.9418 5.3338 5.0480 4.2157 2.1660 1.0914 2.0982 3.4006 4.1735 4.1944 5.8607 6.2783 5.8538 4.8573
C3 2.5163 1.3547 1.4605 2.5117 3.0776 3.1430 4.5858 5.6407 5.8900 5.3338 4.2074 3.3986 2.0958 1.0910 2.1708 3.4725 4.9847 6.6211 6.8979 6.0584 4.5652
C4 3.0900 2.5101 1.4605 1.3498 2.5168 3.1229 4.4723 5.4470 5.6407 4.9418 3.5947 4.0991 3.4645 2.1725 1.0918 2.1013 4.9199 6.4273 6.7038 5.6604 3.7337
C5 3.0866 3.1072 2.5117 1.3498 1.4848 2.5280 3.6805 4.4723 4.5858 3.8557 2.4584 4.1236 4.1806 3.4090 2.0922 1.0919 4.2645 5.4462 5.6564 4.6086 2.6098
C6 2.5040 3.0670 3.0776 2.5168 1.4848 1.4870 2.5280 3.1229 3.1430 2.5249 1.3548 3.4688 4.0910 4.1029 3.4782 2.2000 3.3689 4.1629 4.2139 3.4125 2.0906
C7 1.3548 2.5249 3.1430 3.1229 2.5280 1.4870 1.4848 2.5168 3.0776 3.0670 2.5040 2.0906 3.4125 4.2139 4.1629 3.3689 2.2000 3.4782 4.1029 4.0910 3.4688
C8 2.4584 3.8557 4.5858 4.4723 3.6805 2.5280 1.4848 1.3498 2.5117 3.1072 3.0866 2.6098 4.6086 5.6564 5.4462 4.2645 1.0919 2.0922 3.4090 4.1806 4.1236
C9 3.5947 4.9418 5.6407 5.4470 4.4723 3.1229 2.5168 1.3498 1.4605 2.5101 3.0900 3.7337 5.6604 6.7038 6.4273 4.9199 2.1013 1.0918 2.1725 3.4645 4.0991
C10 4.2074 5.3338 5.8900 5.6407 4.5858 3.1430 3.0776 2.5117 1.4605 1.3547 2.5163 4.5652 6.0584 6.8979 6.6211 4.9847 3.4725 2.1708 1.0910 2.0958 3.3986
C11 4.2157 5.0480 5.3338 4.9418 3.8557 2.5249 3.0670 3.1072 2.5101 1.3547 1.4586 4.8573 5.8538 6.2783 5.8607 4.1944 4.1735 3.4006 2.0982 1.0914 2.1660
C12 3.6309 4.2157 4.2074 3.5947 2.4584 1.3548 2.5040 3.0866 3.0900 2.5163 1.4586 4.5086 5.1579 5.1436 4.4498 2.7857 4.0907 4.1059 3.4692 2.1655 1.0928
H13 1.0928 2.1660 3.3986 4.0991 4.1236 3.4688 2.0906 2.6098 3.7337 4.5652 4.8573 4.5086 2.4311 4.2307 5.0608 5.0816 2.6172 4.3908 5.3842 5.8163 5.4643
H14 2.1655 1.0914 2.0958 3.4645 4.1806 4.0910 3.4125 4.6086 5.6604 6.0584 5.8538 5.1579 2.4311 2.3672 4.2354 5.2452 4.8639 6.5228 6.9190 6.6072 5.8163
H15 3.4692 2.0982 1.0910 2.1725 3.4090 4.1029 4.2139 5.6564 6.7038 6.8979 6.2783 5.1436 4.2307 2.3672 2.4430 4.2583 6.0271 7.6881 7.8803 6.9190 5.3842
H16 4.1059 3.4006 2.1708 1.0918 2.0922 3.4782 4.1629 5.4462 6.4273 6.6211 5.8607 4.4498 5.0608 4.2354 2.4430 2.3742 5.8151 7.3790 7.6881 6.5228 4.3908
H17 4.0907 4.1735 3.4725 2.1013 1.0919 2.2000 3.3689 4.2645 4.9199 4.9847 4.1944 2.7857 5.0816 5.2452 4.2583 2.3742 4.8003 5.8151 6.0271 4.8639 2.6172
H18 2.7857 4.1944 4.9847 4.9199 4.2645 3.3689 2.2000 1.0919 2.1013 3.4725 4.1735 4.0907 2.6172 4.8639 6.0271 5.8151 4.8003 2.3742 4.2583 5.2452 5.0816
H19 4.4498 5.8607 6.6211 6.4273 5.4462 4.1629 3.4782 2.0922 1.0918 2.1708 3.4006 4.1059 4.3908 6.5228 7.6881 7.3790 5.8151 2.3742 2.4430 4.2354 5.0608
H20 5.1436 6.2783 6.8979 6.7038 5.6564 4.2139 4.1029 3.4090 2.1725 1.0910 2.0982 3.4692 5.3842 6.9190 7.8803 7.6881 6.0271 4.2583 2.4430 2.3672 4.2307
H21 5.1579 5.8538 6.0584 5.6604 4.6086 3.4125 4.0910 4.1806 3.4645 2.0958 1.0914 2.1655 5.8163 6.6072 6.9190 6.5228 4.8639 5.2452 4.2354 2.3672 2.4311
H22 4.5086 4.8573 4.5652 3.7337 2.6098 2.0906 3.4688 4.1236 4.0991 3.3986 2.1660 1.0928 5.4643 5.8163 5.3842 4.3908 2.6172 5.0816 5.0608 4.2307 2.4311
Maximum atom distance is 7.8803Å between atoms H15 and H20.
picture of Heptalene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 126.834 C1 C7 C6 123.492
C1 C7 C8 119.866 C2 C1 C7 127.624
C2 C3 C4 126.116 C3 C4 C5 126.650
C4 C5 C6 125.151 C5 C6 C7 116.563
C5 C6 C12 119.866 C6 C7 C8 116.563
C6 C12 C11 127.624 C7 C6 C12 123.492
C7 C8 C9 125.151 C8 C9 C10 126.650
C9 C10 C11 126.116 C10 C11 C12 126.834
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H14 115.508 C2 C1 H13 115.448
C2 C3 H15 117.767 C3 C2 H14 117.517
C3 C4 H16 115.787 C4 C3 H15 115.989
C4 C5 H17 118.384 C5 C4 H16 117.559
C6 C5 H17 116.426 C6 C12 H22 116.925
C7 C1 H13 116.925 C7 C8 H18 116.426
C8 C9 H19 117.559 C9 C8 H18 118.384
C9 C10 H20 115.989 C10 C9 H19 115.787
C10 C11 H21 117.517 C11 C10 H20 117.767
C11 C12 H22 115.448 C12 C11 H21 115.508

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