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Geometry for C16H10 (Pyrene) 1Ag D2H

1910171554
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H INChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N

B1B95/cc-pVDZ


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7111   0.7111 0.0000 0.0000
C2 0.0000 0.0000 -0.7111   -0.7111 0.0000 0.0000
C3 0.0000 1.2299 1.4230   1.4230 1.2299 0.0000
C4 0.0000 -1.2299 1.4230   1.4230 -1.2299 0.0000
C5 0.0000 -1.2299 -1.4230   -1.4230 -1.2299 0.0000
C6 0.0000 1.2299 -1.4230   -1.4230 1.2299 0.0000
C7 0.0000 1.2059 2.8220   2.8220 1.2059 0.0000
C8 0.0000 -1.2059 2.8220   2.8220 -1.2059 0.0000
C9 0.0000 -1.2059 -2.8220   -2.8220 -1.2059 0.0000
C10 0.0000 1.2059 -2.8220   -2.8220 1.2059 0.0000
C11 0.0000 2.4543 0.6784   0.6784 2.4543 0.0000
C12 0.0000 -2.4543 0.6784   0.6784 -2.4543 0.0000
C13 0.0000 -2.4543 -0.6784   -0.6784 -2.4543 0.0000
C14 0.0000 2.4543 -0.6784   -0.6784 2.4543 0.0000
C15 0.0000 0.0000 3.5111   3.5111 0.0000 0.0000
C16 0.0000 0.0000 -3.5111   -3.5111 0.0000 0.0000
H17 0.0000 3.3944 1.2302   1.2302 3.3944 0.0000
H18 0.0000 -3.3944 1.2302   1.2302 -3.3944 0.0000
H19 0.0000 -3.3944 -1.2302   -1.2302 -3.3944 0.0000
H20 0.0000 3.3944 -1.2302   -1.2302 3.3944 0.0000
H21 0.0000 2.1494 3.3678   3.3678 2.1494 0.0000
H22 0.0000 -2.1494 3.3678   3.3678 -2.1494 0.0000
H23 0.0000 -2.1494 -3.3678   -3.3678 -2.1494 0.0000
H24 0.0000 2.1494 -3.3678   -3.3678 2.1494 0.0000
H25 0.0000 0.0000 4.6005   4.6005 0.0000 0.0000
H26 0.0000 0.0000 -4.6005   -4.6005 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 C15 C16 H17 H18 H19 H20 H21 H22 H23 H24 H25 H26
C1 1.4222 1.4211 1.4211 2.4631 2.4631 2.4311 2.4311 3.7332 3.7332 2.4545 2.4545 2.8203 2.8203 2.8000 4.2222 3.4339 3.4339 3.9104 3.9104 3.4174 3.4174 4.6106 4.6106 3.8895 5.3116
C2 1.4222 2.4631 2.4631 1.4211 1.4211 3.7332 3.7332 2.4311 2.4311 2.8203 2.8203 2.4545 2.4545 4.2222 2.8000 3.9104 3.9104 3.4339 3.4339 4.6106 4.6106 3.4174 3.4174 5.3116 3.8895
C3 1.4211 2.4631 2.4598 3.7616 2.8460 1.3992 2.8089 4.8941 4.2450 1.4330 3.7586 4.2413 2.4320 2.4234 5.0851 2.1731 4.6283 5.3314 3.4242 2.1513 3.8990 5.8627 4.8783 3.4073 6.1478
C4 1.4211 2.4631 2.4598 2.8460 3.7616 2.8089 1.3992 4.2450 4.8941 3.7586 1.4330 2.4320 4.2413 2.4234 5.0851 4.6283 2.1731 3.4242 5.3314 3.8990 2.1513 4.8783 5.8627 3.4073 6.1478
C5 2.4631 1.4211 3.7616 2.8460 2.4598 4.8941 4.2450 1.3992 2.8089 4.2413 2.4320 1.4330 3.7586 5.0851 2.4234 5.3314 3.4242 2.1731 4.6283 5.8627 4.8783 2.1513 3.8990 6.1478 3.4073
C6 2.4631 1.4211 2.8460 3.7616 2.4598 4.2450 4.8941 2.8089 1.3992 2.4320 4.2413 3.7586 1.4330 5.0851 2.4234 3.4242 5.3314 4.6283 2.1731 4.8783 5.8627 3.8990 2.1513 6.1478 3.4073
C7 2.4311 3.7332 1.3992 2.8089 4.8941 4.2450 2.4117 6.1377 5.6440 2.4806 4.2417 5.0645 3.7163 1.3889 6.4469 2.7062 4.8679 6.1305 4.6055 1.0901 3.3994 7.0407 6.2613 2.1488 7.5198
C8 2.4311 3.7332 2.8089 1.3992 4.2450 4.8941 2.4117 5.6440 6.1377 4.2417 2.4806 3.7163 5.0645 1.3889 6.4469 4.8679 2.7062 4.6055 6.1305 3.3994 1.0901 6.2613 7.0407 2.1488 7.5198
C9 3.7332 2.4311 4.8941 4.2450 1.3992 2.8089 6.1377 5.6440 2.4117 5.0645 3.7163 2.4806 4.2417 6.4469 1.3889 6.1305 4.6055 2.7062 4.8679 7.0407 6.2613 1.0901 3.3994 7.5198 2.1488
C10 3.7332 2.4311 4.2450 4.8941 2.8089 1.3992 5.6440 6.1377 2.4117 3.7163 5.0645 4.2417 2.4806 6.4469 1.3889 4.6055 6.1305 4.8679 2.7062 6.2613 7.0407 3.3994 1.0901 7.5198 2.1488
C11 2.4545 2.8203 1.4330 3.7586 4.2413 2.4320 2.4806 4.2417 5.0645 3.7163 4.9085 5.0926 1.3567 3.7480 4.8554 1.0902 5.8747 6.1523 2.1276 2.7067 5.3317 6.1291 4.0577 4.6268 5.8215
C12 2.4545 2.8203 3.7586 1.4330 2.4320 4.2413 4.2417 2.4806 3.7163 5.0645 4.9085 1.3567 5.0926 3.7480 4.8554 5.8747 1.0902 2.1276 6.1523 5.3317 2.7067 4.0577 6.1291 4.6268 5.8215
C13 2.8203 2.4545 4.2413 2.4320 1.4330 3.7586 5.0645 3.7163 2.4806 4.2417 5.0926 1.3567 4.9085 4.8554 3.7480 6.1523 2.1276 1.0902 5.8747 6.1291 4.0577 2.7067 5.3317 5.8215 4.6268
C14 2.8203 2.4545 2.4320 4.2413 3.7586 1.4330 3.7163 5.0645 4.2417 2.4806 1.3567 5.0926 4.9085 4.8554 3.7480 2.1276 6.1523 5.8747 1.0902 4.0577 6.1291 5.3317 2.7067 5.8215 4.6268
C15 2.8000 4.2222 2.4234 2.4234 5.0851 5.0851 1.3889 1.3889 6.4469 6.4469 3.7480 3.7480 4.8554 4.8554 7.0222 4.0896 4.0896 5.8312 5.8312 2.1542 2.1542 7.2069 7.2069 1.0894 8.1117
C16 4.2222 2.8000 5.0851 5.0851 2.4234 2.4234 6.4469 6.4469 1.3889 1.3889 4.8554 4.8554 3.7480 3.7480 7.0222 5.8312 5.8312 4.0896 4.0896 7.2069 7.2069 2.1542 2.1542 8.1117 1.0894
H17 3.4339 3.9104 2.1731 4.6283 5.3314 3.4242 2.7062 4.8679 6.1305 4.6055 1.0902 5.8747 6.1523 2.1276 4.0896 5.8312 6.7889 7.2210 2.4605 2.4737 5.9417 7.2026 4.7636 4.7834 6.7469
H18 3.4339 3.9104 4.6283 2.1731 3.4242 5.3314 4.8679 2.7062 4.6055 6.1305 5.8747 1.0902 2.1276 6.1523 4.0896 5.8312 6.7889 2.4605 7.2210 5.9417 2.4737 4.7636 7.2026 4.7834 6.7469
H19 3.9104 3.4339 5.3314 3.4242 2.1731 4.6283 6.1305 4.6055 2.7062 4.8679 6.1523 2.1276 1.0902 5.8747 5.8312 4.0896 7.2210 2.4605 6.7889 7.2026 4.7636 2.4737 5.9417 6.7469 4.7834
H20 3.9104 3.4339 3.4242 5.3314 4.6283 2.1731 4.6055 6.1305 4.8679 2.7062 2.1276 6.1523 5.8747 1.0902 5.8312 4.0896 2.4605 7.2210 6.7889 4.7636 7.2026 5.9417 2.4737 6.7469 4.7834
H21 3.4174 4.6106 2.1513 3.8990 5.8627 4.8783 1.0901 3.3994 7.0407 6.2613 2.7067 5.3317 6.1291 4.0577 2.1542 7.2069 2.4737 5.9417 7.2026 4.7636 4.2989 7.9906 6.7357 2.4778 8.2532
H22 3.4174 4.6106 3.8990 2.1513 4.8783 5.8627 3.3994 1.0901 6.2613 7.0407 5.3317 2.7067 4.0577 6.1291 2.1542 7.2069 5.9417 2.4737 4.7636 7.2026 4.2989 6.7357 7.9906 2.4778 8.2532
H23 4.6106 3.4174 5.8627 4.8783 2.1513 3.8990 7.0407 6.2613 1.0901 3.3994 6.1291 4.0577 2.7067 5.3317 7.2069 2.1542 7.2026 4.7636 2.4737 5.9417 7.9906 6.7357 4.2989 8.2532 2.4778
H24 4.6106 3.4174 4.8783 5.8627 3.8990 2.1513 6.2613 7.0407 3.3994 1.0901 4.0577 6.1291 5.3317 2.7067 7.2069 2.1542 4.7636 7.2026 5.9417 2.4737 6.7357 7.9906 4.2989 8.2532 2.4778
H25 3.8895 5.3116 3.4073 3.4073 6.1478 6.1478 2.1488 2.1488 7.5198 7.5198 4.6268 4.6268 5.8215 5.8215 1.0894 8.1117 4.7834 4.7834 6.7469 6.7469 2.4778 2.4778 8.2532 8.2532 9.2011
H26 5.3116 3.8895 6.1478 6.1478 3.4073 3.4073 7.5198 7.5198 2.1488 2.1488 5.8215 5.8215 4.6268 4.6268 8.1117 1.0894 6.7469 6.7469 4.7834 4.7834 8.2532 8.2532 2.4778 2.4778 9.2011
Maximum atom distance is 9.2011Å between atoms H25 and H26.
picture of Pyrene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 120.064 C1 C2 C6 120.064
C1 C3 C7 119.081 C1 C3 C11 118.630
C1 C4 C8 119.081 C1 C4 C12 118.630
C2 C1 C3 120.064 C2 C1 C4 120.064
C2 C5 C9 119.081 C2 C5 C13 118.630
C2 C6 C10 119.081 C2 C6 C14 118.630
C3 C1 C4 119.872 C3 C7 C15 120.730
C3 C11 C14 121.306 C4 C8 C15 120.730
C4 C12 C13 121.306 C5 C2 C6 119.872
C5 C9 C16 120.730 C5 C13 C12 121.306
C6 C10 C16 120.730 C6 C14 C11 121.306
C7 C3 C11 122.289 C7 C15 C8 120.506
C8 C4 C12 122.289 C9 C5 C13 122.289
C9 C16 C10 120.506 C10 C6 C14 122.289
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C7 H21 119.066 C3 C11 H17 118.282
C4 C8 H22 119.066 C4 C12 H18 118.282
C5 C9 H23 119.066 C5 C13 H19 118.282
C6 C10 H24 119.066 C6 C14 H20 118.282
C7 C15 H25 119.747 C8 C15 H25 119.747
C9 C16 H26 119.747 C10 C16 H26 119.747
C11 C14 H20 120.412 C12 C13 H19 120.412
C13 C12 H18 120.412 C14 C11 H17 120.412
C15 C7 H21 120.204 C15 C8 H22 120.204
C16 C9 H23 120.204 C16 C10 H24 120.204

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