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 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

TPSSh/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.5195 -1.1344 -0.0907   -1.1074 1.5393 -0.0907
C2 -1.2192 -2.5358 -0.2903   -2.5139 1.2637 -0.2903
C3 -0.0331 -3.1660 -0.1661   -3.1650 0.0889 -0.1661
C4 1.2192 -2.5302 0.1912   -2.5513 -1.1745 0.1912
C5 1.5184 -1.2177 0.2906   -1.2443 -1.4967 0.2906
C6 0.7403 0.0182 0.0586   0.0052 -0.7405 0.0586
C7 -0.7403 -0.0182 0.0586   -0.0052 0.7405 0.0586
C8 -1.5184 1.2177 0.2906   1.2443 1.4967 0.2906
C9 -1.2192 2.5302 0.1912   2.5513 1.1745 0.1912
C10 0.0331 3.1660 -0.1661   3.1650 -0.0889 -0.1661
C11 1.2192 2.5358 -0.2903   2.5139 -1.2637 -0.2903
C12 1.5195 1.1344 -0.0907   1.1074 -1.5393 -0.0907
H13 -2.5913 -0.9456 -0.0744   -0.8998 2.6075 -0.0744
H14 -2.0906 -3.1408 -0.5307   -3.1035 2.1456 -0.5307
H15 0.0040 -4.2422 -0.3116   -4.2416 0.0707 -0.3116
H16 2.0377 -3.2187 0.3914   -3.2541 -1.9807 0.3914
H17 2.5482 -0.9971 0.5657   -1.0418 -2.5302 0.5657
H18 -2.5482 0.9971 0.5657   1.0418 2.5302 0.5657
H19 -2.0377 3.2187 0.3914   3.2541 1.9807 0.3914
H20 -0.0040 4.2422 -0.3116   4.2416 -0.0707 -0.3116
H21 2.0906 3.1408 -0.5307   3.1035 -2.1456 -0.5307
H22 2.5913 0.9456 -0.0744   0.8998 -2.6075 -0.0744
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 1.4470 2.5185 3.0869 3.0629 2.5412 1.3694 2.3828 3.6877 4.5727 4.5837 3.7925 1.0883 2.1320 3.4682 4.1510 4.1226 2.4560 4.4103 5.5904 5.6128 4.6071
C2 1.4470 1.3489 2.4855 3.0934 3.2380 2.5863 3.8100 5.0888 5.8390 5.6273 4.5837 2.1114 1.0878 2.0997 3.3969 4.1585 3.8704 5.8523 6.8860 6.5754 5.1659
C3 2.5185 1.3489 1.4492 2.5321 3.2846 3.2341 4.6510 5.8294 6.3324 5.8390 4.5727 3.3886 2.0897 1.0866 2.1452 3.4501 4.9186 6.7152 7.4097 6.6648 4.8786
C4 3.0869 2.4855 1.4492 1.3498 2.5964 3.1886 4.6424 5.6173 5.8294 5.0888 3.6877 4.1354 3.4422 2.1588 1.0881 2.0632 5.1745 6.6104 6.9003 5.7828 3.7462
C5 3.0629 3.0934 2.5321 1.3498 1.4788 2.5680 3.8928 4.6424 4.6510 3.8100 2.3828 4.1348 4.1711 3.4356 2.0697 1.0885 4.6388 5.6867 5.7001 4.4720 2.4422
C6 2.5412 3.2380 3.2846 2.5964 1.4788 1.4811 2.5680 3.1886 3.2341 2.5863 1.3694 3.4708 4.2827 4.3394 3.5031 2.1345 3.4684 4.2510 4.3050 3.4527 2.0745
C7 1.3694 2.5863 3.2341 3.1886 2.5680 1.4811 1.4788 2.5964 3.2846 3.2380 2.5412 2.0745 3.4527 4.3050 4.2510 3.4684 2.1345 3.5031 4.3394 4.2827 3.4708
C8 2.3828 3.8100 4.6510 4.6424 3.8928 2.5680 1.4788 1.3498 2.5321 3.0934 3.0629 2.4422 4.4720 5.7001 5.6867 4.6388 1.0885 2.0697 3.4356 4.1711 4.1348
C9 3.6877 5.0888 5.8294 5.6173 4.6424 3.1886 2.5964 1.3498 1.4492 2.4855 3.0869 3.7462 5.7828 6.9003 6.6104 5.1745 2.0632 1.0881 2.1588 3.4422 4.1354
C10 4.5727 5.8390 6.3324 5.8294 4.6510 3.2341 3.2846 2.5321 1.4492 1.3489 2.5185 4.8786 6.6648 7.4097 6.7152 4.9186 3.4501 2.1452 1.0866 2.0897 3.3886
C11 4.5837 5.6273 5.8390 5.0888 3.8100 2.5863 3.2380 3.0934 2.4855 1.3489 1.4470 5.1659 6.5754 6.8860 5.8523 3.8704 4.1585 3.3969 2.0997 1.0878 2.1114
C12 3.7925 4.5837 4.5727 3.6877 2.3828 1.3694 2.5412 3.0629 3.0869 2.5185 1.4470 4.6071 5.6128 5.5904 4.4103 2.4560 4.1226 4.1510 3.4682 2.1320 1.0883
H13 1.0883 2.1114 3.3886 4.1354 4.1348 3.4708 2.0745 2.4422 3.7462 4.8786 5.1659 4.6071 2.2974 4.2023 5.1780 5.1794 2.0458 4.2267 5.8020 6.2311 5.5168
H14 2.1320 1.0878 2.0897 3.4422 4.1711 4.2827 3.4527 4.4720 5.7828 6.6648 6.5754 5.6128 2.2974 2.3767 4.2308 5.2265 4.3051 6.4263 7.6753 7.5460 6.2311
H15 3.4682 2.0997 1.0866 2.1588 3.4356 4.3394 4.3050 5.7001 6.9003 7.4097 6.8860 5.5904 4.2023 2.3767 2.3827 4.2158 5.8935 7.7671 8.4843 7.6753 5.8020
H16 4.1510 3.3969 2.1452 1.0881 2.0697 3.5031 4.2510 5.6867 6.6104 6.7152 5.8523 4.4103 5.1780 4.2308 2.3827 2.2862 6.2317 7.6190 7.7671 6.4263 4.2267
H17 4.1226 4.1585 3.4501 2.0632 1.0885 2.1345 3.4684 4.6388 5.1745 4.9186 3.8704 2.4560 5.1794 5.2265 4.2158 2.2862 5.4726 6.2317 5.8935 4.3051 2.0458
H18 2.4560 3.8704 4.9186 5.1745 4.6388 3.4684 2.1345 1.0885 2.0632 3.4501 4.1585 4.1226 2.0458 4.3051 5.8935 6.2317 5.4726 2.2862 4.2158 5.2265 5.1794
H19 4.4103 5.8523 6.7152 6.6104 5.6867 4.2510 3.5031 2.0697 1.0881 2.1452 3.3969 4.1510 4.2267 6.4263 7.7671 7.6190 6.2317 2.2862 2.3827 4.2308 5.1780
H20 5.5904 6.8860 7.4097 6.9003 5.7001 4.3050 4.3394 3.4356 2.1588 1.0866 2.0997 3.4682 5.8020 7.6753 8.4843 7.7671 5.8935 4.2158 2.3827 2.3767 4.2023
H21 5.6128 6.5754 6.6648 5.7828 4.4720 3.4527 4.2827 4.1711 3.4422 2.0897 1.0878 2.1320 6.2311 7.5460 7.6753 6.4263 4.3051 5.2265 4.2308 2.3767 2.2974
H22 4.6071 5.1659 4.8786 3.7462 2.4422 2.0745 3.4708 4.1348 4.1354 3.3886 2.1114 1.0883 5.5168 6.2311 5.8020 4.2267 2.0458 5.1794 5.1780 4.2023 2.2974
Maximum atom distance is 8.4843Å 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 128.485 C1 C7 C6 126.081
C1 C7 C8 113.512 C2 C1 C7 133.337
C2 C3 C4 125.279 C3 C4 C5 129.516
C4 C5 C6 133.198 C5 C6 C7 120.357
C5 C6 C12 113.512 C6 C7 C8 120.357
C6 C12 C11 133.337 C7 C6 C12 126.081
C7 C8 C9 133.198 C8 C9 C10 129.516
C9 C10 C11 125.279 C10 C11 C12 128.485
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H14 113.760 C2 C1 H13 111.991
C2 C3 H15 118.718 C3 C2 H14 117.702
C3 C4 H16 114.692 C4 C3 H15 115.976
C4 C5 H17 115.178 C5 C4 H16 115.784
C6 C5 H17 111.590 C6 C12 H22 114.664
C7 C1 H13 114.664 C7 C8 H18 111.590
C8 C9 H19 115.784 C9 C8 H18 115.178
C9 C10 H20 115.976 C10 C9 H19 114.692
C10 C11 H21 117.702 C11 C10 H20 118.718
C11 C12 H22 111.991 C12 C11 H21 113.760

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