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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

PBEPBEultrafine/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5233 1.1060 -0.1880   1.0715 -1.5478 -0.1880
C2 1.1706 2.4559 -0.5295   2.4290 -1.2255 -0.5295
C3 -0.0216 3.0985 -0.3161   3.0982 -0.0480 -0.3161
C4 -1.1706 2.5205 0.3363   2.5462 1.1136 0.3363
C5 -1.4524 1.2042 0.5650   1.2365 1.4250 0.5650
C6 -0.7369 -0.0078 0.1171   0.0087 0.7368 0.1171
C7 0.7369 0.0078 0.1171   -0.0087 -0.7368 0.1171
C8 1.4524 -1.2042 0.5650   -1.2365 -1.4250 0.5650
C9 1.1706 -2.5205 0.3363   -2.5462 -1.1136 0.3363
C10 0.0216 -3.0985 -0.3161   -3.0982 0.0480 -0.3161
C11 -1.1706 -2.4559 -0.5295   -2.4290 1.2255 -0.5295
C12 -1.5233 -1.1060 -0.1880   -1.0715 1.5478 -0.1880
H13 2.6031 0.9052 -0.1908   0.8464 -2.6228 -0.1908
H14 1.9890 3.0543 -0.9500   3.0088 -2.0571 -0.9500
H15 -0.0881 4.1602 -0.5788   4.1611 -0.0054 -0.5788
H16 -1.9189 3.2381 0.6983   3.2804 1.8457 0.6983
H17 -2.3810 0.9939 1.1120   1.0471 2.3581 1.1120
H18 2.3810 -0.9939 1.1120   -1.0471 -2.3581 1.1120
H19 1.9189 -3.2381 0.6983   -3.2804 -1.8457 0.6983
H20 0.0881 -4.1602 -0.5788   -4.1611 0.0054 -0.5788
H21 -1.9890 -3.0543 -0.9500   -3.0088 2.0571 -0.9500
H22 -2.6031 -0.9052 -0.1908   -0.8464 2.6228 -0.1908
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 1.4364 2.5246 3.0875 3.0711 2.5382 1.3848 2.4308 3.6811 4.4665 4.4789 3.7650 1.0983 2.1432 3.4753 4.1449 4.1167 2.6144 4.4512 5.4722 5.4977 4.5905
C2 1.4364 1.3711 2.4969 3.1056 3.1822 2.5689 3.8306 5.0511 5.6760 5.4412 4.4789 2.1382 1.0976 2.1192 3.4153 4.1768 4.0076 5.8727 6.7042 6.3657 5.0648
C3 2.5246 1.3711 1.4422 2.5322 3.2170 3.2117 4.6327 5.7810 6.1972 5.6760 4.4665 3.4228 2.1086 1.0957 2.1560 3.4693 4.9558 6.7043 7.2643 6.4907 4.7654
C4 3.0875 2.4969 1.4422 1.3654 2.5746 3.1622 4.5613 5.5581 5.7810 5.0511 3.6811 4.1386 3.4528 2.1674 1.0982 2.0970 5.0563 6.5450 6.8595 5.7795 3.7503
C5 3.0711 3.1056 2.5322 1.3654 1.4770 2.5347 3.7733 4.5613 4.6327 3.8306 2.4308 4.1361 4.1906 3.4507 2.0910 1.0981 4.4526 5.5783 5.6972 4.5517 2.5188
C6 2.5382 3.1822 3.2170 2.5746 1.4770 1.4738 2.5347 3.1622 3.2117 2.5689 1.3848 3.4762 4.2362 4.2752 3.5030 2.1672 3.4181 4.2220 4.2903 3.4623 2.0935
C7 1.3848 2.5689 3.2117 3.1622 2.5347 1.4738 1.4770 2.5746 3.2170 3.1822 2.5382 2.0935 3.4623 4.2903 4.2220 3.4181 2.1672 3.5030 4.2752 4.2362 3.4762
C8 2.4308 3.8306 4.6327 4.5613 3.7733 2.5347 1.4770 1.3654 2.5322 3.1056 3.0711 2.5188 4.5517 5.6972 5.5783 4.4526 1.0981 2.0910 3.4507 4.1906 4.1361
C9 3.6811 5.0511 5.7810 5.5581 4.5613 3.1622 2.5746 1.3654 1.4422 2.4969 3.0875 3.7503 5.7795 6.8595 6.5450 5.0563 2.0970 1.0982 2.1674 3.4528 4.1386
C10 4.4665 5.6760 6.1972 5.7810 4.6327 3.2117 3.2170 2.5322 1.4422 1.3711 2.5246 4.7654 6.4907 7.2643 6.7043 4.9558 3.4693 2.1560 1.0957 2.1086 3.4228
C11 4.4789 5.4412 5.6760 5.0511 3.8306 2.5689 3.1822 3.1056 2.4969 1.3711 1.4364 5.0648 6.3657 6.7042 5.8727 4.0076 4.1768 3.4153 2.1192 1.0976 2.1382
C12 3.7650 4.4789 4.4665 3.6811 2.4308 1.3848 2.5382 3.0711 3.0875 2.5246 1.4364 4.5905 5.4977 5.4722 4.4512 2.6144 4.1167 4.1449 3.4753 2.1432 1.0983
H13 1.0983 2.1382 3.4228 4.1386 4.1361 3.4762 2.0935 2.5188 3.7503 4.7654 5.0648 4.5905 2.3606 4.2413 5.1655 5.1524 2.3136 4.2924 5.6686 6.1107 5.5120
H14 2.1432 1.0976 2.1086 3.4528 4.1906 4.2362 3.4623 4.5517 5.7795 6.4907 6.3657 5.4977 2.3606 2.3822 4.2453 5.2530 4.5600 6.5051 7.4699 7.2897 6.1107
H15 3.4753 2.1192 1.0957 2.1674 3.4507 4.2752 4.2903 5.6972 6.8595 7.2643 6.7042 5.4722 4.2413 2.3822 2.4152 4.2593 5.9598 7.7713 8.3222 7.4699 5.6686
H16 4.1449 3.4153 2.1560 1.0982 2.0910 3.5030 4.2220 5.5783 6.5450 6.7043 5.8727 4.4512 5.1655 4.2453 2.4152 2.3283 6.0473 7.5279 7.7713 6.5051 4.2924
H17 4.1167 4.1768 3.4693 2.0970 1.0981 2.1672 3.4181 4.4526 5.0563 4.9558 4.0076 2.6144 5.1524 5.2530 4.2593 2.3283 5.1603 6.0473 5.9598 4.5600 2.3136
H18 2.6144 4.0076 4.9558 5.0563 4.4526 3.4181 2.1672 1.0981 2.0970 3.4693 4.1768 4.1167 2.3136 4.5600 5.9598 6.0473 5.1603 2.3283 4.2593 5.2530 5.1524
H19 4.4512 5.8727 6.7043 6.5450 5.5783 4.2220 3.5030 2.0910 1.0982 2.1560 3.4153 4.1449 4.2924 6.5051 7.7713 7.5279 6.0473 2.3283 2.4152 4.2453 5.1655
H20 5.4722 6.7042 7.2643 6.8595 5.6972 4.2903 4.2752 3.4507 2.1674 1.0957 2.1192 3.4753 5.6686 7.4699 8.3222 7.7713 5.9598 4.2593 2.4152 2.3822 4.2413
H21 5.4977 6.3657 6.4907 5.7795 4.5517 3.4623 4.2362 4.1906 3.4528 2.1086 1.0976 2.1432 6.1107 7.2897 7.4699 6.5051 4.5600 5.2530 4.2453 2.3822 2.3606
H22 4.5905 5.0648 4.7654 3.7503 2.5188 2.0935 3.4762 4.1361 4.1386 3.4228 2.1382 1.0983 5.5120 6.1107 5.6686 4.2924 2.3136 5.1524 5.1655 4.2413 2.3606
Maximum atom distance is 8.3222Å 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 128.101 C1 C7 C6 125.195
C1 C7 C8 116.258 C2 C1 C7 131.159
C2 C3 C4 125.118 C3 C4 C5 128.799
C4 C5 C6 129.815 C5 C6 C7 118.404
C5 C6 C12 116.258 C6 C7 C8 118.404
C6 C12 C11 131.159 C7 C6 C12 125.195
C7 C8 C9 129.815 C8 C9 C10 128.799
C9 C10 C11 125.118 C10 C11 C12 128.101
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H14 114.855 C2 C1 H13 114.376
C2 C3 H15 118.009 C3 C2 H14 116.899
C3 C4 H16 115.475 C4 C3 H15 116.647
C4 C5 H17 116.270 C5 C4 H16 115.726
C6 C5 H17 113.802 C6 C12 H22 114.450
C7 C1 H13 114.450 C7 C8 H18 113.802
C8 C9 H19 115.726 C9 C8 H18 116.270
C9 C10 H20 116.647 C10 C9 H19 115.475
C10 C11 H21 116.899 C11 C10 H20 118.009
C11 C12 H22 114.376 C12 C11 H21 114.855

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