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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

HSEh1PBE/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5128 1.0690 -0.2061   1.0250 -1.5429 -0.2061
C2 1.1380 2.3958 -0.6082   2.3621 -1.2064 -0.6082
C3 -0.0305 3.0366 -0.3609   3.0362 -0.0568 -0.3609
C4 -1.1380 2.4960 0.3846   2.5276 1.0658 0.3846
C5 -1.4206 1.2004 0.6402   1.2408 1.3855 0.6402
C6 -0.7355 -0.0024 0.1393   0.0188 0.7353 0.1393
C7 0.7355 0.0024 0.1393   -0.0188 -0.7353 0.1393
C8 1.4206 -1.2004 0.6402   -1.2408 -1.3855 0.6402
C9 1.1380 -2.4960 0.3846   -2.5276 -1.0658 0.3846
C10 0.0305 -3.0366 -0.3609   -3.0362 0.0568 -0.3609
C11 -1.1380 -2.3958 -0.6082   -2.3621 1.2064 -0.6082
C12 -1.5128 -1.0690 -0.2061   -1.0250 1.5429 -0.2061
H13 2.5867 0.8828 -0.1942   0.8081 -2.6110 -0.1942
H14 1.9216 2.9668 -1.1039   2.9104 -2.0061 -1.1039
H15 -0.1184 4.0746 -0.6734   4.0763 0.0013 -0.6734
H16 -1.8357 3.2295 0.7872   3.2809 1.7422 0.7872
H17 -2.3004 0.9988 1.2508   1.0645 2.2707 1.2508
H18 2.3004 -0.9988 1.2508   -1.0645 -2.2707 1.2508
H19 1.8357 -3.2295 0.7872   -3.2809 -1.7422 0.7872
H20 0.1184 -4.0746 -0.6734   -4.0763 -0.0013 -0.6734
H21 -1.9216 -2.9668 -1.1039   -2.9104 2.0061 -1.1039
H22 -2.5867 -0.8828 -0.1942   -0.8081 2.6110 -0.1942
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 1.4362 2.5055 3.0679 3.0558 2.5143 1.3642 2.4238 3.6329 4.3677 4.3810 3.7047 1.0900 2.1390 3.4515 4.1070 4.0826 2.6493 4.4235 5.3496 5.3748 4.5404
C2 1.4362 1.3555 2.4852 3.0877 3.1337 2.5395 3.8172 4.9915 5.5496 5.3047 4.3810 2.1352 1.0890 2.0979 3.3890 4.1509 4.0411 5.8376 6.5505 6.1939 4.9793
C3 2.5055 1.3555 1.4403 2.5111 3.1595 3.1691 4.5891 5.7035 6.0735 5.5496 4.3677 3.3936 2.0900 1.0876 2.1481 3.4500 4.9310 6.6381 7.1196 6.3379 4.6822
C4 3.0679 2.4852 1.4403 1.3504 2.5424 3.1287 4.5028 5.4864 5.7035 4.9915 3.6329 4.1001 3.4350 2.1566 1.0895 2.0840 4.9786 6.4643 6.7727 5.7159 3.7215
C5 3.0558 3.0877 2.5111 1.3504 1.4720 2.5170 3.7197 4.5028 4.5891 3.8172 2.4238 4.1055 4.1632 3.4178 2.0763 1.0898 4.3652 5.4999 5.6497 4.5452 2.5290
C6 2.5143 3.1337 3.1595 2.5424 1.4720 1.4711 2.5170 3.1287 3.1691 2.5395 1.3642 3.4542 4.1740 4.2027 3.4749 2.1649 3.3831 4.1768 4.2394 3.4264 2.0768
C7 1.3642 2.5395 3.1691 3.1287 2.5170 1.4711 1.4720 2.5424 3.1595 3.1337 2.5143 2.0768 3.4264 4.2394 4.1768 3.3831 2.1649 3.4749 4.2027 4.1740 3.4542
C8 2.4238 3.8172 4.5891 4.5028 3.7197 2.5170 1.4720 1.3504 2.5111 3.0877 3.0558 2.5290 4.5452 5.6497 5.4999 4.3652 1.0898 2.0763 3.4178 4.1632 4.1055
C9 3.6329 4.9915 5.7035 5.4864 4.5028 3.1287 2.5424 1.3504 1.4403 2.4852 3.0679 3.7215 5.7159 6.7727 6.4643 4.9786 2.0840 1.0895 2.1566 3.4350 4.1001
C10 4.3677 5.5496 6.0735 5.7035 4.5891 3.1691 3.1595 2.5111 1.4403 1.3555 2.5055 4.6822 6.3379 7.1196 6.6381 4.9310 3.4500 2.1481 1.0876 2.0900 3.3936
C11 4.3810 5.3047 5.5496 4.9915 3.8172 2.5395 3.1337 3.0877 2.4852 1.3555 1.4362 4.9793 6.1939 6.5505 5.8376 4.0411 4.1509 3.3890 2.0979 1.0890 2.1352
C12 3.7047 4.3810 4.3677 3.6329 2.4238 1.3642 2.5143 3.0558 3.0679 2.5055 1.4362 4.5404 5.3748 5.3496 4.4235 2.6493 4.0826 4.1070 3.4515 2.1390 1.0900
H13 1.0900 2.1352 3.3936 4.1001 4.1055 3.4542 2.0768 2.5290 3.7215 4.6822 4.9793 4.5404 2.3692 4.2112 5.1017 5.0975 2.3897 4.2940 5.5585 5.9977 5.4663
H14 2.1390 1.0890 2.0900 3.4350 4.1632 4.1740 3.4264 4.5452 5.7159 6.3379 6.1939 5.3748 2.3692 2.3610 4.2147 5.2195 4.6276 6.4791 7.2813 7.0696 5.9977
H15 3.4515 2.0979 1.0876 2.1566 3.4178 4.2027 4.2394 5.6497 6.7727 7.1196 6.5505 5.3496 4.2112 2.3610 2.4076 4.2336 5.9407 7.7007 8.1526 7.2813 5.5585
H16 4.1070 3.3890 2.1481 1.0895 2.0763 3.4749 4.1768 5.4999 6.4643 6.6381 5.8376 4.4235 5.1017 4.2147 2.4076 2.3252 5.9331 7.4296 7.7007 6.4791 4.2940
H17 4.0826 4.1509 3.4500 2.0840 1.0898 2.1649 3.3831 4.3652 4.9786 4.9310 4.0411 2.6493 5.0975 5.2195 4.2336 2.3252 5.0157 5.9331 5.9407 4.6276 2.3897
H18 2.6493 4.0411 4.9310 4.9786 4.3652 3.3831 2.1649 1.0898 2.0840 3.4500 4.1509 4.0826 2.3897 4.6276 5.9407 5.9331 5.0157 2.3252 4.2336 5.2195 5.0975
H19 4.4235 5.8376 6.6381 6.4643 5.4999 4.1768 3.4749 2.0763 1.0895 2.1481 3.3890 4.1070 4.2940 6.4791 7.7007 7.4296 5.9331 2.3252 2.4076 4.2147 5.1017
H20 5.3496 6.5505 7.1196 6.7727 5.6497 4.2394 4.2027 3.4178 2.1566 1.0876 2.0979 3.4515 5.5585 7.2813 8.1526 7.7007 5.9407 4.2336 2.4076 2.3610 4.2112
H21 5.3748 6.1939 6.3379 5.7159 4.5452 3.4264 4.1740 4.1632 3.4350 2.0900 1.0890 2.1390 5.9977 7.0696 7.2813 6.4791 4.6276 5.2195 4.2147 2.3610 2.3692
H22 4.5404 4.9793 4.6822 3.7215 2.5290 2.0768 3.4542 4.1055 4.1001 3.3936 2.1352 1.0900 5.4663 5.9977 5.5585 4.2940 2.3897 5.0975 5.1017 4.2112 2.3692
Maximum atom distance is 8.1526Å 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 127.634 C1 C7 C6 124.907
C1 C7 C8 117.378 C2 C1 C7 130.131
C2 C3 C4 125.443 C3 C4 C5 128.238
C4 C5 C6 128.471 C5 C6 C7 117.564
C5 C6 C12 117.378 C6 C7 C8 117.564
C6 C12 C11 130.131 C7 C6 C12 124.907
C7 C8 C9 128.471 C8 C9 C10 128.238
C9 C10 C11 125.443 C10 C11 C12 127.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H14 115.098 C2 C1 H13 114.703
C2 C3 H15 117.934 C3 C2 H14 117.097
C3 C4 H16 115.530 C4 C3 H15 116.409
C4 C5 H17 116.901 C5 C4 H16 116.231
C6 C5 H17 114.534 C6 C12 H22 115.154
C7 C1 H13 115.154 C7 C8 H18 114.534
C8 C9 H19 116.231 C9 C8 H18 116.901
C9 C10 H20 116.409 C10 C9 H19 115.530
C10 C11 H21 117.097 C11 C10 H20 117.934
C11 C12 H22 114.703 C12 C11 H21 115.098

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