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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

PBEPBE/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5160 1.0857 -0.2009   1.0615 -1.5330 -0.2009
C2 1.1495 2.4165 -0.5837   2.3980 -1.1877 -0.5837
C3 -0.0320 3.0589 -0.3520   3.0590 -0.0165 -0.3520
C4 -1.1495 2.5063 0.3653   2.5242 1.1096 0.3653
C5 -1.4282 1.2018 0.6208   1.2243 1.4089 0.6208
C6 -0.7347 -0.0052 0.1389   0.0065 0.7347 0.1389
C7 0.7347 0.0052 0.1389   -0.0065 -0.7347 0.1389
C8 1.4282 -1.2018 0.6208   -1.2243 -1.4089 0.6208
C9 1.1495 -2.5063 0.3653   -2.5242 -1.1096 0.3653
C10 0.0320 -3.0589 -0.3520   -3.0590 0.0165 -0.3520
C11 -1.1495 -2.4165 -0.5837   -2.3980 1.1877 -0.5837
C12 -1.5160 -1.0857 -0.2009   -1.0615 1.5330 -0.2009
H13 2.5926 0.8884 -0.2050   0.8472 -2.6063 -0.2050
H14 1.9477 3.0020 -1.0481   2.9707 -1.9951 -1.0481
H15 -0.1088 4.1078 -0.6449   4.1090 0.0436 -0.6449
H16 -1.8696 3.2340 0.7516   3.2632 1.8180 0.7516
H17 -2.3231 0.9972 1.2162   1.0339 2.3069 1.2162
H18 2.3231 -0.9972 1.2162   -1.0339 -2.3069 1.2162
H19 1.8696 -3.2340 0.7516   -3.2632 -1.8180 0.7516
H20 0.1088 -4.1078 -0.6449   -4.1090 -0.0436 -0.6449
H21 -1.9477 -3.0020 -1.0481   -2.9707 1.9951 -1.0481
H22 -2.5926 -0.8884 -0.2050   -0.8472 2.6063 -0.2050
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 1.4325 2.5125 3.0730 3.0589 2.5241 1.3760 2.4322 3.6548 4.4048 4.4178 3.7293 1.0945 2.1393 3.4598 4.1212 4.0932 2.6454 4.4376 5.3990 5.4244 4.5582
C2 1.4325 1.3647 2.4888 3.0937 3.1523 2.5512 3.8237 5.0135 5.5931 5.3520 4.4178 2.1356 1.0935 2.1090 3.4009 4.1609 4.0337 5.8506 6.6071 6.2585 5.0069
C3 2.5125 1.3647 1.4382 2.5188 3.1817 3.1866 4.6079 5.7343 6.1182 5.5931 4.4048 3.4090 2.0993 1.0918 2.1506 3.4581 4.9455 6.6659 7.1741 6.3945 4.7074
C4 3.0730 2.4888 1.4382 1.3582 2.5555 3.1396 4.5233 5.5147 5.7343 5.0135 3.6548 4.1165 3.4404 2.1606 1.0942 2.0926 5.0057 6.4973 6.8081 5.7425 3.7325
C5 3.0589 3.0937 2.5188 1.3582 1.4731 2.5184 3.7331 4.5233 4.6079 3.8237 2.4322 4.1166 4.1741 3.4333 2.0837 1.0942 4.3889 5.5289 5.6707 4.5528 2.5312
C6 2.5241 3.1523 3.1817 2.5555 1.4731 1.4695 2.5184 3.1396 3.1866 2.5512 1.3760 3.4623 4.2009 4.2335 3.4865 2.1652 3.3904 4.1932 4.2612 3.4441 2.0857
C7 1.3760 2.5512 3.1866 3.1396 2.5184 1.4695 1.4731 2.5555 3.1817 3.1523 2.5241 2.0857 3.4441 4.2612 4.1932 3.3904 2.1652 3.4865 4.2335 4.2009 3.4623
C8 2.4322 3.8237 4.6079 4.5233 3.7331 2.5184 1.4731 1.3582 2.5188 3.0937 3.0589 2.5312 4.5528 5.6707 5.5289 4.3889 1.0942 2.0837 3.4333 4.1741 4.1166
C9 3.6548 5.0135 5.7343 5.5147 4.5233 3.1396 2.5555 1.3582 1.4382 2.4888 3.0730 3.7325 5.7425 6.8081 6.4973 5.0057 2.0926 1.0942 2.1606 3.4404 4.1165
C10 4.4048 5.5931 6.1182 5.7343 4.6079 3.1866 3.1817 2.5188 1.4382 1.3647 2.5125 4.7074 6.3945 7.1741 6.6659 4.9455 3.4581 2.1506 1.0918 2.0993 3.4090
C11 4.4178 5.3520 5.5931 5.0135 3.8237 2.5512 3.1523 3.0937 2.4888 1.3647 1.4325 5.0069 6.2585 6.6071 5.8506 4.0337 4.1609 3.4009 2.1090 1.0935 2.1356
C12 3.7293 4.4178 4.4048 3.6548 2.4322 1.3760 2.5241 3.0589 3.0730 2.5125 1.4325 4.5582 5.4244 5.3990 4.4376 2.6454 4.0932 4.1212 3.4598 2.1393 1.0945
H13 1.0945 2.1356 3.4090 4.1165 4.1166 3.4623 2.0857 2.5312 3.7325 4.7074 5.0069 4.5582 2.3652 4.2256 5.1310 5.1181 2.3766 4.2933 5.5968 6.0382 5.4811
H14 2.1393 1.0935 2.0993 3.4404 4.1741 4.2009 3.4441 4.5528 5.7425 6.3945 6.2585 5.4244 2.3652 2.3696 4.2267 5.2332 4.6111 6.4910 7.3549 7.1570 6.0382
H15 3.4598 2.1090 1.0918 2.1606 3.4333 4.2335 4.2612 5.6707 6.8081 7.1741 6.6071 5.3990 4.2256 2.3696 2.4112 4.2476 5.9531 7.7309 8.2185 7.3549 5.5968
H16 4.1212 3.4009 2.1506 1.0942 2.0837 3.4865 4.1932 5.5289 6.4973 6.6659 5.8506 4.4376 5.1310 4.2267 2.4112 2.3291 5.9747 7.4710 7.7309 6.4910 4.2933
H17 4.0932 4.1609 3.4581 2.0926 1.0942 2.1652 3.3904 4.3889 5.0057 4.9455 4.0337 2.6454 5.1181 5.2332 4.2476 2.3291 5.0561 5.9747 5.9531 4.6111 2.3766
H18 2.6454 4.0337 4.9455 5.0057 4.3889 3.3904 2.1652 1.0942 2.0926 3.4581 4.1609 4.0932 2.3766 4.6111 5.9531 5.9747 5.0561 2.3291 4.2476 5.2332 5.1181
H19 4.4376 5.8506 6.6659 6.4973 5.5289 4.1932 3.4865 2.0837 1.0942 2.1506 3.4009 4.1212 4.2933 6.4910 7.7309 7.4710 5.9747 2.3291 2.4112 4.2267 5.1310
H20 5.3990 6.6071 7.1741 6.8081 5.6707 4.2612 4.2335 3.4333 2.1606 1.0918 2.1090 3.4598 5.5968 7.3549 8.2185 7.7309 5.9531 4.2476 2.4112 2.3696 4.2256
H21 5.4244 6.2585 6.3945 5.7425 4.5528 3.4441 4.2009 4.1741 3.4404 2.0993 1.0935 2.1393 6.0382 7.1570 7.3549 6.4910 4.6111 5.2332 4.2267 2.3696 2.3652
H22 4.5582 5.0069 4.7074 3.7325 2.5312 2.0857 3.4623 4.1166 4.1165 3.4090 2.1356 1.0945 5.4811 6.0382 5.5968 4.2933 2.3766 5.1181 5.1310 4.2256 2.3652
Maximum atom distance is 8.2185Å 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 127.838 C1 C7 C6 124.980
C1 C7 C8 117.188 C2 C1 C7 130.564
C2 C3 C4 125.206 C3 C4 C5 128.483
C4 C5 C6 128.963 C5 C6 C7 117.710
C5 C6 C12 117.188 C6 C7 C8 117.710
C6 C12 C11 130.564 C7 C6 C12 124.980
C7 C8 C9 128.963 C8 C9 C10 128.483
C9 C10 C11 125.206 C10 C11 C12 127.838
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H14 115.102 C2 C1 H13 114.714
C2 C3 H15 117.879 C3 C2 H14 116.878
C3 C4 H16 115.586 C4 C3 H15 116.634
C4 C5 H17 116.732 C5 C4 H16 115.930
C6 C5 H17 114.194 C6 C12 H22 114.700
C7 C1 H13 114.700 C7 C8 H18 114.194
C8 C9 H19 115.930 C9 C8 H18 116.732
C9 C10 H20 116.634 C10 C9 H19 115.586
C10 C11 H21 116.878 C11 C10 H20 117.879
C11 C12 H22 114.714 C12 C11 H21 115.102

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