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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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.
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.