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Geometry for C14H10 (Anthracene) 1Ag D2H

1910171554
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H INChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N

mPW1PW91/6-31G*


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 2.4713 1.4031   1.4031 0.0000 2.4713
C2 0.0000 3.6490 0.7112   0.7112 0.0000 3.6490
C3 0.0000 3.6490 -0.7112   -0.7112 0.0000 3.6490
C4 0.0000 2.4713 -1.4031   -1.4031 0.0000 2.4713
C5 0.0000 -2.4713 -1.4031   -1.4031 0.0000 -2.4713
C6 0.0000 -3.6490 -0.7112   -0.7112 0.0000 -3.6490
C7 0.0000 -3.6490 0.7112   0.7112 0.0000 -3.6490
C8 0.0000 -2.4713 1.4031   1.4031 0.0000 -2.4713
C9 0.0000 0.0000 1.3994   1.3994 0.0000 0.0000
C10 0.0000 0.0000 -1.3994   -1.3994 0.0000 0.0000
C11 0.0000 1.2198 0.7195   0.7195 0.0000 1.2198
C12 0.0000 1.2198 -0.7195   -0.7195 0.0000 1.2198
C13 0.0000 -1.2198 -0.7195   -0.7195 0.0000 -1.2198
C14 0.0000 -1.2198 0.7195   0.7195 0.0000 -1.2198
H15 0.0000 2.4686 2.4893   2.4893 0.0000 2.4686
H16 0.0000 4.5943 1.2443   1.2443 0.0000 4.5943
H17 0.0000 4.5943 -1.2443   -1.2443 0.0000 4.5943
H18 0.0000 2.4686 -2.4893   -2.4893 0.0000 2.4686
H19 0.0000 -2.4686 -2.4893   -2.4893 0.0000 -2.4686
H20 0.0000 -4.5943 -1.2443   -1.2443 0.0000 -4.5943
H21 0.0000 -4.5943 1.2443   1.2443 0.0000 -4.5943
H22 0.0000 -2.4686 2.4893   2.4893 0.0000 -2.4686
H23 0.0000 0.0000 2.4865   2.4865 0.0000 0.0000
H24 0.0000 0.0000 -2.4865   -2.4865 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H15 H16 H17 H18 H19 H20 H21 H22 H23 H24
C1 1.3659 2.4201 2.8061 5.6837 6.4752 6.1593 4.9427 2.4713 3.7364 1.4260 2.4641 4.2579 3.7539 1.0862 2.1289 3.3935 3.8923 6.2892 7.5453 7.0674 5.0580 2.6984 4.6083
C2 1.3659 1.4224 2.4201 6.4752 7.4353 7.2980 6.1593 3.7133 4.2154 2.4292 2.8192 5.0747 4.8688 2.1342 1.0853 2.1720 3.4112 6.9042 8.4721 8.2605 6.3708 4.0579 4.8518
C3 2.4201 1.4224 1.3659 6.1593 7.2980 7.4353 6.4752 4.2154 3.7133 2.8192 2.4292 4.8688 5.0747 3.4112 2.1720 1.0853 2.1342 6.3708 8.2605 8.4721 6.9042 4.8518 4.0579
C4 2.8061 2.4201 1.3659 4.9427 6.1593 6.4752 5.6837 3.7364 2.4713 2.4641 1.4260 3.7539 4.2579 3.8923 3.3935 2.1289 1.0862 5.0580 7.0674 7.5453 6.2892 4.6083 2.6984
C5 5.6837 6.4752 6.1593 4.9427 1.3659 2.4201 2.8061 3.7364 2.4713 4.2579 3.7539 1.4260 2.4641 6.2892 7.5453 7.0674 5.0580 1.0862 2.1289 3.3935 3.8923 4.6083 2.6984
C6 6.4752 7.4353 7.2980 6.1593 1.3659 1.4224 2.4201 4.2154 3.7133 5.0747 4.8688 2.4292 2.8192 6.9042 8.4721 8.2605 6.3708 2.1342 1.0853 2.1720 3.4112 4.8518 4.0579
C7 6.1593 7.2980 7.4353 6.4752 2.4201 1.4224 1.3659 3.7133 4.2154 4.8688 5.0747 2.8192 2.4292 6.3708 8.2605 8.4721 6.9042 3.4112 2.1720 1.0853 2.1342 4.0579 4.8518
C8 4.9427 6.1593 6.4752 5.6837 2.8061 2.4201 1.3659 2.4713 3.7364 3.7539 4.2579 2.4641 1.4260 5.0580 7.0674 7.5453 6.2892 3.8923 3.3935 2.1289 1.0862 2.6984 4.6083
C9 2.4713 3.7133 4.2154 3.7364 3.7364 4.2154 3.7133 2.4713 2.7987 1.3965 2.4449 2.4449 1.3965 2.6985 4.5969 5.3006 4.6060 4.6060 5.3006 4.5969 2.6985 1.0871 3.8859
C10 3.7364 4.2154 3.7133 2.4713 2.4713 3.7133 4.2154 3.7364 2.7987 2.4449 1.3965 1.3965 2.4449 4.6060 5.3006 4.5969 2.6985 2.6985 4.5969 5.3006 4.6060 3.8859 1.0871
C11 1.4260 2.4292 2.8192 2.4641 4.2579 5.0747 4.8688 3.7539 1.3965 2.4449 1.4391 2.8325 2.4397 2.1660 3.4150 3.9043 3.4432 4.8889 6.1368 5.8377 4.0911 2.1471 3.4303
C12 2.4641 2.8192 2.4292 1.4260 3.7539 4.8688 5.0747 4.2579 2.4449 1.3965 1.4391 2.4397 2.8325 3.4432 3.9043 3.4150 2.1660 4.0911 5.8377 6.1368 4.8889 3.4303 2.1471
C13 4.2579 5.0747 4.8688 3.7539 1.4260 2.4292 2.8192 2.4641 2.4449 1.3965 2.8325 2.4397 1.4391 4.8889 6.1368 5.8377 4.0911 2.1660 3.4150 3.9043 3.4432 3.4303 2.1471
C14 3.7539 4.8688 5.0747 4.2579 2.4641 2.8192 2.4292 1.4260 1.3965 2.4449 2.4397 2.8325 1.4391 4.0911 5.8377 6.1368 4.8889 3.4432 3.9043 3.4150 2.1660 2.1471 3.4303
H15 1.0862 2.1342 3.4112 3.8923 6.2892 6.9042 6.3708 5.0580 2.6985 4.6060 2.1660 3.4432 4.8889 4.0911 2.4634 4.2963 4.9785 7.0116 7.9890 7.1718 4.9373 2.4686 5.5545
H16 2.1289 1.0853 2.1720 3.3935 7.5453 8.4721 8.2605 7.0674 4.5969 5.3006 3.4150 3.9043 6.1368 5.8377 2.4634 2.4887 4.2963 7.9890 9.5196 9.1886 7.1718 4.7593 5.9183
H17 3.3935 2.1720 1.0853 2.1289 7.0674 8.2605 8.4721 7.5453 5.3006 4.5969 3.9043 3.4150 5.8377 6.1368 4.2963 2.4887 2.4634 7.1718 9.1886 9.5196 7.9890 5.9183 4.7593
H18 3.8923 3.4112 2.1342 1.0862 5.0580 6.3708 6.9042 6.2892 4.6060 2.6985 3.4432 2.1660 4.0911 4.8889 4.9785 4.2963 2.4634 4.9373 7.1718 7.9890 7.0116 5.5545 2.4686
H19 6.2892 6.9042 6.3708 5.0580 1.0862 2.1342 3.4112 3.8923 4.6060 2.6985 4.8889 4.0911 2.1660 3.4432 7.0116 7.9890 7.1718 4.9373 2.4634 4.2963 4.9785 5.5545 2.4686
H20 7.5453 8.4721 8.2605 7.0674 2.1289 1.0853 2.1720 3.3935 5.3006 4.5969 6.1368 5.8377 3.4150 3.9043 7.9890 9.5196 9.1886 7.1718 2.4634 2.4887 4.2963 5.9183 4.7593
H21 7.0674 8.2605 8.4721 7.5453 3.3935 2.1720 1.0853 2.1289 4.5969 5.3006 5.8377 6.1368 3.9043 3.4150 7.1718 9.1886 9.5196 7.9890 4.2963 2.4887 2.4634 4.7593 5.9183
H22 5.0580 6.3708 6.9042 6.2892 3.8923 3.4112 2.1342 1.0862 2.6985 4.6060 4.0911 4.8889 3.4432 2.1660 4.9373 7.1718 7.9890 7.0116 4.9785 4.2963 2.4634 2.4686 5.5545
H23 2.6984 4.0579 4.8518 4.6083 4.6083 4.8518 4.0579 2.6984 1.0871 3.8859 2.1471 3.4303 3.4303 2.1471 2.4686 4.7593 5.9183 5.5545 5.5545 5.9183 4.7593 2.4686 4.9730
H24 4.6083 4.8518 4.0579 2.6984 2.6984 4.0579 4.8518 4.6083 3.8859 1.0871 3.4303 2.1471 2.1471 3.4303 5.5545 5.9183 4.7593 2.4686 2.4686 4.7593 5.9183 5.5545 4.9730
Maximum atom distance is 9.5196Å between atoms H16 and H20.
picture of Anthracene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 120.434 C1 C11 C9 122.227
C1 C11 C12 118.642 C2 C1 C11 120.925
C2 C3 C4 120.434 C3 C4 C12 120.925
C4 C12 C10 122.227 C4 C12 C11 118.642
C5 C6 C7 120.434 C5 C13 C10 122.227
C5 C13 C14 118.642 C6 C5 C13 120.925
C6 C7 C8 120.434 C7 C8 C14 120.925
C8 C14 C9 122.227 C8 C14 C13 118.642
C9 C11 C12 119.132 C9 C14 C13 119.132
C10 C12 C11 119.132 C10 C13 C14 119.132
C11 C9 C14 121.737 C12 C10 C13 121.737
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H16 120.143 C2 C1 H15 120.576
C2 C3 H17 119.423 C3 C2 H16 119.423
C3 C4 H18 120.576 C4 C3 H17 120.143
C5 C6 H20 120.143 C6 C5 H19 120.576
C6 C7 H21 119.423 C7 C6 H20 119.423
C7 C8 H22 120.576 C8 C7 H21 120.143
C11 C1 H15 118.500 C11 C9 H23 119.132
C12 C4 H18 118.500 C12 C10 H24 119.132
C13 C5 H19 118.500 C13 C10 H24 119.132
C14 C8 H22 118.500 C14 C9 H23 119.132

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