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

PBEPBE/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5478 1.1175 -0.1598   -1.0973 1.5622 -0.1598
C2 1.2017 2.4977 -0.4836   -2.4818 1.2341 -0.4836
C3 0.0029 3.1443 -0.2893   -3.1440 0.0438 -0.2893
C4 -1.2017 2.5552 0.3040   -2.5706 -1.1684 0.3040
C5 -1.5007 1.2329 0.5060   -1.2523 -1.4845 0.5060
C6 -0.7496 -0.0100 0.1159   0.0002 -0.7496 0.1159
C7 0.7496 0.0100 0.1159   -0.0002 0.7496 0.1159
C8 1.5007 -1.2329 0.5060   1.2523 1.4845 0.5060
C9 1.2017 -2.5552 0.3040   2.5706 1.1684 0.3040
C10 -0.0029 -3.1443 -0.2893   3.1440 -0.0438 -0.2893
C11 -1.2017 -2.4977 -0.4836   2.4818 -1.2341 -0.4836
C12 -1.5478 -1.1175 -0.1598   1.0973 -1.5622 -0.1598
H13 2.6349 0.9198 -0.1508   -0.8854 2.6467 -0.1508
H14 2.0437 3.1042 -0.8684   -3.0774 2.0839 -0.8684
H15 -0.0537 4.2208 -0.5299   -4.2211 0.0012 -0.5299
H16 -1.9725 3.2845 0.6190   -3.3099 -1.9296 0.6190
H17 -2.4820 1.0187 0.9709   -1.0509 -2.4685 0.9709
H18 2.4820 -1.0187 0.9709   1.0509 2.4685 0.9709
H19 1.9725 -3.2845 0.6190   3.3099 1.9296 0.6190
H20 0.0537 -4.2208 -0.5299   4.2211 -0.0012 -0.5299
H21 -2.0437 -3.1042 -0.8684   3.0774 -2.0839 -0.8684
H22 -2.6349 -0.9198 -0.1508   0.8854 -2.6467 -0.1508
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 1.4593 2.5517 3.1372 3.1225 2.5739 1.3928 2.4433 3.7180 4.5370 4.5535 3.8181 1.1050 2.1668 3.5117 4.2066 4.1866 2.5913 4.4906 5.5558 5.5879 4.6525
C2 1.4593 1.3759 2.5298 3.1436 3.2335 2.5986 3.8711 5.1139 5.7724 5.5435 4.5535 2.1575 1.1068 2.1325 3.4512 4.2276 4.0149 5.9367 6.8160 6.4855 5.1488
C3 2.5517 1.3759 1.4663 2.5587 3.2680 3.2474 4.6942 5.8544 6.2886 5.7724 4.5370 3.4490 2.1217 1.1045 2.1787 3.5044 5.0065 6.7849 7.3692 6.6006 4.8471
C4 3.1372 2.5298 1.4663 1.3707 2.6115 3.2127 4.6576 5.6474 5.8544 5.1139 3.7180 4.1954 3.4941 2.1880 1.1069 2.1083 5.1757 6.6541 6.9416 5.8406 3.7864
C5 3.1225 3.1436 2.5587 1.3707 1.5037 2.5906 3.8843 4.6576 4.6942 3.8711 2.4433 4.1991 4.2372 3.4777 2.1083 1.1068 4.5986 5.6994 5.7647 4.5820 2.5203
C6 2.5739 3.2335 3.2680 2.6115 1.5037 1.4993 2.5906 3.2127 3.2474 2.5986 1.3928 3.5200 4.2976 4.3359 3.5500 2.1887 3.4917 4.2879 4.3351 3.4954 2.1103
C7 1.3928 2.5986 3.2474 3.2127 2.5906 1.4993 1.5037 2.6115 3.2680 3.2335 2.5739 2.1103 3.4954 4.3351 4.2879 3.4917 2.1887 3.5500 4.3359 4.2976 3.5200
C8 2.4433 3.8711 4.6942 4.6576 3.8843 2.5906 1.5037 1.3707 2.5587 3.1436 3.1225 2.5203 4.5820 5.7647 5.6994 4.5986 1.1068 2.1083 3.4777 4.2372 4.1991
C9 3.7180 5.1139 5.8544 5.6474 4.6576 3.2127 2.6115 1.3707 1.4663 2.5298 3.1372 3.7864 5.8406 6.9416 6.6541 5.1757 2.1083 1.1069 2.1880 3.4941 4.1954
C10 4.5370 5.7724 6.2886 5.8544 4.6942 3.2474 3.2680 2.5587 1.4663 1.3759 2.5517 4.8471 6.6006 7.3692 6.7849 5.0065 3.5044 2.1787 1.1045 2.1217 3.4490
C11 4.5535 5.5435 5.7724 5.1139 3.8711 2.5986 3.2335 3.1436 2.5298 1.3759 1.4593 5.1488 6.4855 6.8160 5.9367 4.0149 4.2276 3.4512 2.1325 1.1068 2.1575
C12 3.8181 4.5535 4.5370 3.7180 2.4433 1.3928 2.5739 3.1225 3.1372 2.5517 1.4593 4.6525 5.5879 5.5558 4.4906 2.5913 4.1866 4.2066 3.5117 2.1668 1.1050
H13 1.1050 2.1575 3.4490 4.1954 4.1991 3.5200 2.1103 2.5203 3.7864 4.8471 5.1488 4.6525 2.3741 4.2743 5.2358 5.2394 2.2449 4.3253 5.7647 6.2127 5.5817
H14 2.1668 1.1068 2.1217 3.4941 4.2372 4.2976 3.4954 4.5820 5.8406 6.6006 6.4855 5.5879 2.3741 2.4001 4.2866 5.3117 4.5359 6.5600 7.5980 7.4331 6.2127
H15 3.5117 2.1325 1.1045 2.1880 3.4777 4.3359 4.3351 5.7647 6.9416 7.3692 6.8160 5.5558 4.2743 2.4001 2.4245 4.2898 6.0112 7.8585 8.4423 7.5980 5.7647
H16 4.2066 3.4512 2.1787 1.1069 2.1083 3.5500 4.2879 5.6994 6.6541 6.7849 5.9367 4.4906 5.2358 4.2866 2.4245 2.3489 6.2036 7.6627 7.8585 6.5600 4.3253
H17 4.1866 4.2276 3.5044 2.1083 1.1068 2.1887 3.4917 4.5986 5.1757 5.0065 4.0149 2.5913 5.2394 5.3117 4.2898 2.3489 5.3658 6.2036 6.0112 4.5359 2.2449
H18 2.5913 4.0149 5.0065 5.1757 4.5986 3.4917 2.1887 1.1068 2.1083 3.5044 4.2276 4.1866 2.2449 4.5359 6.0112 6.2036 5.3658 2.3489 4.2898 5.3117 5.2394
H19 4.4906 5.9367 6.7849 6.6541 5.6994 4.2879 3.5500 2.1083 1.1069 2.1787 3.4512 4.2066 4.3253 6.5600 7.8585 7.6627 6.2036 2.3489 2.4245 4.2866 5.2358
H20 5.5558 6.8160 7.3692 6.9416 5.7647 4.3351 4.3359 3.4777 2.1880 1.1045 2.1325 3.5117 5.7647 7.5980 8.4423 7.8585 6.0112 4.2898 2.4245 2.4001 4.2743
H21 5.5879 6.4855 6.6006 5.8406 4.5820 3.4954 4.2976 4.2372 3.4941 2.1217 1.1068 2.1668 6.2127 7.4331 7.5980 6.5600 4.5359 5.3117 4.2866 2.4001 2.3741
H22 4.6525 5.1488 4.8471 3.7864 2.5203 2.1103 3.5200 4.1991 4.1954 3.4490 2.1575 1.1050 5.5817 6.2127 5.7647 4.3253 2.2449 5.2394 5.2358 4.2743 2.3741
Maximum atom distance is 8.4423Å 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 128.303 C1 C7 C6 125.707
C1 C7 C8 114.983 C2 C1 C7 131.308
C2 C3 C4 125.740 C3 C4 C5 128.785
C4 C5 C6 130.556 C5 C6 C7 119.241
C5 C6 C12 114.983 C6 C7 C8 119.241
C6 C12 C11 131.308 C7 C6 C12 125.707
C7 C8 C9 130.556 C8 C9 C10 128.785
C9 C10 C11 125.740 C10 C11 C12 128.303
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H14 114.524 C2 C1 H13 113.852
C2 C3 H15 118.163 C3 C2 H14 117.025
C3 C4 H16 114.991 C4 C3 H15 115.949
C4 C5 H17 116.228 C5 C4 H16 116.221
C6 C5 H17 113.076 C6 C12 H22 114.831
C7 C1 H13 114.831 C7 C8 H18 113.076
C8 C9 H19 116.221 C9 C8 H18 116.228
C9 C10 H20 115.949 C10 C9 H19 114.991
C10 C11 H21 117.025 C11 C10 H20 118.163
C11 C12 H22 113.852 C12 C11 H21 114.524

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