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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
B3LYP/LANL2DZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7173 |
|
0.7173 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-0.7173 |
|
-0.7173 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2427 |
1.4373 |
|
1.4373 |
1.2427 |
0.0000 |
| C4 |
0.0000 |
-1.2427 |
1.4373 |
|
1.4373 |
-1.2427 |
0.0000 |
| C5 |
0.0000 |
-1.2427 |
-1.4373 |
|
-1.4373 |
-1.2427 |
0.0000 |
| C6 |
0.0000 |
1.2427 |
-1.4373 |
|
-1.4373 |
1.2427 |
0.0000 |
| C7 |
0.0000 |
1.2206 |
2.8516 |
|
2.8516 |
1.2206 |
0.0000 |
| C8 |
0.0000 |
-1.2206 |
2.8516 |
|
2.8516 |
-1.2206 |
0.0000 |
| C9 |
0.0000 |
-1.2206 |
-2.8516 |
|
-2.8516 |
-1.2206 |
0.0000 |
| C10 |
0.0000 |
1.2206 |
-2.8516 |
|
-2.8516 |
1.2206 |
0.0000 |
| C11 |
0.0000 |
2.4801 |
0.6869 |
|
0.6869 |
2.4801 |
0.0000 |
| C12 |
0.0000 |
-2.4801 |
0.6869 |
|
0.6869 |
-2.4801 |
0.0000 |
| C13 |
0.0000 |
-2.4801 |
-0.6869 |
|
-0.6869 |
-2.4801 |
0.0000 |
| C14 |
0.0000 |
2.4801 |
-0.6869 |
|
-0.6869 |
2.4801 |
0.0000 |
| C15 |
0.0000 |
0.0000 |
3.5487 |
|
3.5487 |
0.0000 |
0.0000 |
| C16 |
0.0000 |
0.0000 |
-3.5487 |
|
-3.5487 |
0.0000 |
0.0000 |
| H17 |
0.0000 |
3.4179 |
1.2386 |
|
1.2386 |
3.4179 |
0.0000 |
| H18 |
0.0000 |
-3.4179 |
1.2386 |
|
1.2386 |
-3.4179 |
0.0000 |
| H19 |
0.0000 |
-3.4179 |
-1.2386 |
|
-1.2386 |
-3.4179 |
0.0000 |
| H20 |
0.0000 |
3.4179 |
-1.2386 |
|
-1.2386 |
3.4179 |
0.0000 |
| H21 |
0.0000 |
2.1606 |
3.3993 |
|
3.3993 |
2.1606 |
0.0000 |
| H22 |
0.0000 |
-2.1606 |
3.3993 |
|
3.3993 |
-2.1606 |
0.0000 |
| H23 |
0.0000 |
-2.1606 |
-3.3993 |
|
-3.3993 |
-2.1606 |
0.0000 |
| H24 |
0.0000 |
2.1606 |
-3.3993 |
|
-3.3993 |
2.1606 |
0.0000 |
| H25 |
0.0000 |
0.0000 |
4.6359 |
|
4.6359 |
0.0000 |
0.0000 |
| H26 |
0.0000 |
0.0000 |
-4.6359 |
|
-4.6359 |
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 |
|
1.4345 |
1.4362 |
1.4362 |
2.4872 |
2.4872 |
2.4587 |
2.4587 |
3.7718 |
3.7718 |
2.4803 |
2.4803 |
2.8500 |
2.8500 |
2.8315 |
4.2660 |
3.4575 |
3.4575 |
3.9380 |
3.9380 |
3.4441 |
3.4441 |
4.6491 |
4.6491 |
3.9187 |
5.3532 |
| C2 |
1.4345 |
| 2.4872 |
2.4872 |
1.4362 |
1.4362 |
3.7718 |
3.7718 |
2.4587 |
2.4587 |
2.8500 |
2.8500 |
2.4803 |
2.4803 |
4.2660 |
2.8315 |
3.9380 |
3.9380 |
3.4575 |
3.4575 |
4.6491 |
4.6491 |
3.4441 |
3.4441 |
5.3532 |
3.9187 |
| C3 |
1.4362 |
2.4872 |
| 2.4853 |
3.8000 |
2.8746 |
1.4145 |
2.8404 |
4.9460 |
4.2890 |
1.4472 |
3.7977 |
4.2862 |
2.4583 |
2.4499 |
5.1385 |
2.1843 |
4.6648 |
5.3741 |
3.4485 |
2.1661 |
3.9283 |
5.9140 |
4.9229 |
3.4315 |
6.1991 |
| C4 |
1.4362 |
2.4872 |
2.4853 |
| 2.8746 |
3.8000 |
2.8404 |
1.4145 |
4.2890 |
4.9460 |
3.7977 |
1.4472 |
2.4583 |
4.2862 |
2.4499 |
5.1385 |
4.6648 |
2.1843 |
3.4485 |
5.3741 |
3.9283 |
2.1661 |
4.9229 |
5.9140 |
3.4315 |
6.1991 |
| C5 |
2.4872 |
1.4362 |
3.8000 |
2.8746 |
| 2.4853 |
4.9460 |
4.2890 |
1.4145 |
2.8404 |
4.2862 |
2.4583 |
1.4472 |
3.7977 |
5.1385 |
2.4499 |
5.3741 |
3.4485 |
2.1843 |
4.6648 |
5.9140 |
4.9229 |
2.1661 |
3.9283 |
6.1991 |
3.4315 |
| C6 |
2.4872 |
1.4362 |
2.8746 |
3.8000 |
2.4853 |
| 4.2890 |
4.9460 |
2.8404 |
1.4145 |
2.4583 |
4.2862 |
3.7977 |
1.4472 |
5.1385 |
2.4499 |
3.4485 |
5.3741 |
4.6648 |
2.1843 |
4.9229 |
5.9140 |
3.9283 |
2.1661 |
6.1991 |
3.4315 |
| C7 |
2.4587 |
3.7718 |
1.4145 |
2.8404 |
4.9460 |
4.2890 |
| 2.4412 |
6.2038 |
5.7033 |
2.5045 |
4.2874 |
5.1202 |
3.7560 |
1.4056 |
6.5157 |
2.7258 |
4.9110 |
6.1843 |
4.6430 |
1.0879 |
3.4253 |
7.1068 |
6.3212 |
2.1619 |
7.5864 |
| C8 |
2.4587 |
3.7718 |
2.8404 |
1.4145 |
4.2890 |
4.9460 |
2.4412 |
| 5.7033 |
6.2038 |
4.2874 |
2.5045 |
3.7560 |
5.1202 |
1.4056 |
6.5157 |
4.9110 |
2.7258 |
4.6430 |
6.1843 |
3.4253 |
1.0879 |
6.3212 |
7.1068 |
2.1619 |
7.5864 |
| C9 |
3.7718 |
2.4587 |
4.9460 |
4.2890 |
1.4145 |
2.8404 |
6.2038 |
5.7033 |
| 2.4412 |
5.1202 |
3.7560 |
2.5045 |
4.2874 |
6.5157 |
1.4056 |
6.1843 |
4.6430 |
2.7258 |
4.9110 |
7.1068 |
6.3212 |
1.0879 |
3.4253 |
7.5864 |
2.1619 |
| C10 |
3.7718 |
2.4587 |
4.2890 |
4.9460 |
2.8404 |
1.4145 |
5.7033 |
6.2038 |
2.4412 |
| 3.7560 |
5.1202 |
4.2874 |
2.5045 |
6.5157 |
1.4056 |
4.6430 |
6.1843 |
4.9110 |
2.7258 |
6.3212 |
7.1068 |
3.4253 |
1.0879 |
7.5864 |
2.1619 |
| C11 |
2.4803 |
2.8500 |
1.4472 |
3.7977 |
4.2862 |
2.4583 |
2.5045 |
4.2874 |
5.1202 |
3.7560 |
| 4.9603 |
5.1470 |
1.3737 |
3.7870 |
4.9083 |
1.0881 |
5.9238 |
6.2044 |
2.1417 |
2.7312 |
5.3753 |
6.1833 |
4.0986 |
4.6633 |
5.8722 |
| C12 |
2.4803 |
2.8500 |
3.7977 |
1.4472 |
2.4583 |
4.2862 |
4.2874 |
2.5045 |
3.7560 |
5.1202 |
4.9603 |
|
1.3737 |
5.1470 |
3.7870 |
4.9083 |
5.9238 |
1.0881 |
2.1417 |
6.2044 |
5.3753 |
2.7312 |
4.0986 |
6.1833 |
4.6633 |
5.8722 |
| C13 |
2.8500 |
2.4803 |
4.2862 |
2.4583 |
1.4472 |
3.7977 |
5.1202 |
3.7560 |
2.5045 |
4.2874 |
5.1470 |
1.3737 |
| 4.9603 |
4.9083 |
3.7870 |
6.2044 |
2.1417 |
1.0881 |
5.9238 |
6.1833 |
4.0986 |
2.7312 |
5.3753 |
5.8722 |
4.6633 |
| C14 |
2.8500 |
2.4803 |
2.4583 |
4.2862 |
3.7977 |
1.4472 |
3.7560 |
5.1202 |
4.2874 |
2.5045 |
1.3737 |
5.1470 |
4.9603 |
| 4.9083 |
3.7870 |
2.1417 |
6.2044 |
5.9238 |
1.0881 |
4.0986 |
6.1833 |
5.3753 |
2.7312 |
5.8722 |
4.6633 |
| C15 |
2.8315 |
4.2660 |
2.4499 |
2.4499 |
5.1385 |
5.1385 |
1.4056 |
1.4056 |
6.5157 |
6.5157 |
3.7870 |
3.7870 |
4.9083 |
4.9083 |
| 7.0974 |
4.1254 |
4.1254 |
5.8822 |
5.8822 |
2.1657 |
2.1657 |
7.2762 |
7.2762 |
1.0872 |
8.1846 |
| C16 |
4.2660 |
2.8315 |
5.1385 |
5.1385 |
2.4499 |
2.4499 |
6.5157 |
6.5157 |
1.4056 |
1.4056 |
4.9083 |
4.9083 |
3.7870 |
3.7870 |
7.0974 |
| 5.8822 |
5.8822 |
4.1254 |
4.1254 |
7.2762 |
7.2762 |
2.1657 |
2.1657 |
8.1846 |
1.0872 |
| H17 |
3.4575 |
3.9380 |
2.1843 |
4.6648 |
5.3741 |
3.4485 |
2.7258 |
4.9110 |
6.1843 |
4.6430 |
1.0881 |
5.9238 |
6.2044 |
2.1417 |
4.1254 |
5.8822 |
| 6.8359 |
7.2708 |
2.4771 |
2.4999 |
5.9824 |
7.2546 |
4.8053 |
4.8192 |
6.7965 |
| H18 |
3.4575 |
3.9380 |
4.6648 |
2.1843 |
3.4485 |
5.3741 |
4.9110 |
2.7258 |
4.6430 |
6.1843 |
5.9238 |
1.0881 |
2.1417 |
6.2044 |
4.1254 |
5.8822 |
6.8359 |
| 2.4771 |
7.2708 |
5.9824 |
2.4999 |
4.8053 |
7.2546 |
4.8192 |
6.7965 |
| H19 |
3.9380 |
3.4575 |
5.3741 |
3.4485 |
2.1843 |
4.6648 |
6.1843 |
4.6430 |
2.7258 |
4.9110 |
6.2044 |
2.1417 |
1.0881 |
5.9238 |
5.8822 |
4.1254 |
7.2708 |
2.4771 |
| 6.8359 |
7.2546 |
4.8053 |
2.4999 |
5.9824 |
6.7965 |
4.8192 |
| H20 |
3.9380 |
3.4575 |
3.4485 |
5.3741 |
4.6648 |
2.1843 |
4.6430 |
6.1843 |
4.9110 |
2.7258 |
2.1417 |
6.2044 |
5.9238 |
1.0881 |
5.8822 |
4.1254 |
2.4771 |
7.2708 |
6.8359 |
| 4.8053 |
7.2546 |
5.9824 |
2.4999 |
6.7965 |
4.8192 |
| H21 |
3.4441 |
4.6491 |
2.1661 |
3.9283 |
5.9140 |
4.9229 |
1.0879 |
3.4253 |
7.1068 |
6.3212 |
2.7312 |
5.3753 |
6.1833 |
4.0986 |
2.1657 |
7.2762 |
2.4999 |
5.9824 |
7.2546 |
4.8053 |
| 4.3212 |
8.0557 |
6.7986 |
2.4895 |
8.3207 |
| H22 |
3.4441 |
4.6491 |
3.9283 |
2.1661 |
4.9229 |
5.9140 |
3.4253 |
1.0879 |
6.3212 |
7.1068 |
5.3753 |
2.7312 |
4.0986 |
6.1833 |
2.1657 |
7.2762 |
5.9824 |
2.4999 |
4.8053 |
7.2546 |
4.3212 |
| 6.7986 |
8.0557 |
2.4895 |
8.3207 |
| H23 |
4.6491 |
3.4441 |
5.9140 |
4.9229 |
2.1661 |
3.9283 |
7.1068 |
6.3212 |
1.0879 |
3.4253 |
6.1833 |
4.0986 |
2.7312 |
5.3753 |
7.2762 |
2.1657 |
7.2546 |
4.8053 |
2.4999 |
5.9824 |
8.0557 |
6.7986 |
| 4.3212 |
8.3207 |
2.4895 |
| H24 |
4.6491 |
3.4441 |
4.9229 |
5.9140 |
3.9283 |
2.1661 |
6.3212 |
7.1068 |
3.4253 |
1.0879 |
4.0986 |
6.1833 |
5.3753 |
2.7312 |
7.2762 |
2.1657 |
4.8053 |
7.2546 |
5.9824 |
2.4999 |
6.7986 |
8.0557 |
4.3212 |
| 8.3207 |
2.4895 |
| H25 |
3.9187 |
5.3532 |
3.4315 |
3.4315 |
6.1991 |
6.1991 |
2.1619 |
2.1619 |
7.5864 |
7.5864 |
4.6633 |
4.6633 |
5.8722 |
5.8722 |
1.0872 |
8.1846 |
4.8192 |
4.8192 |
6.7965 |
6.7965 |
2.4895 |
2.4895 |
8.3207 |
8.3207 |
| 9.2719 |
| H26 |
5.3532 |
3.9187 |
6.1991 |
6.1991 |
3.4315 |
3.4315 |
7.5864 |
7.5864 |
2.1619 |
2.1619 |
5.8722 |
5.8722 |
4.6633 |
4.6633 |
8.1846 |
1.0872 |
6.7965 |
6.7965 |
4.8192 |
4.8192 |
8.3207 |
8.3207 |
2.4895 |
2.4895 |
9.2719 |
|
Maximum atom distance is 9.2719Å
between atoms H25 and H26.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C5 |
120.090 |
|
C1 |
C2 |
C6 |
120.090 |
|
C1 |
C3 |
C7 |
119.196 |
|
C1 |
C3 |
C11 |
118.676 |
|
C1 |
C4 |
C8 |
119.196 |
|
C1 |
C4 |
C12 |
118.676 |
|
C2 |
C1 |
C3 |
120.090 |
|
C2 |
C1 |
C4 |
120.090 |
|
C2 |
C5 |
C9 |
119.196 |
|
C2 |
C5 |
C13 |
118.676 |
|
C2 |
C6 |
C10 |
119.196 |
|
C2 |
C6 |
C14 |
118.676 |
|
C3 |
C1 |
C4 |
119.821 |
|
C3 |
C7 |
C15 |
120.624 |
|
C3 |
C11 |
C14 |
121.234 |
|
C4 |
C8 |
C15 |
120.624 |
|
C4 |
C12 |
C13 |
121.234 |
|
C5 |
C2 |
C6 |
119.821 |
|
C5 |
C9 |
C16 |
120.624 |
|
C5 |
C13 |
C12 |
121.234 |
|
C6 |
C10 |
C16 |
120.624 |
|
C6 |
C14 |
C11 |
121.234 |
|
C7 |
C3 |
C11 |
122.127 |
|
C7 |
C15 |
C8 |
120.539 |
|
C8 |
C4 |
C12 |
122.127 |
|
C9 |
C5 |
C13 |
122.127 |
|
C9 |
C16 |
C10 |
120.539 |
|
C10 |
C6 |
C14 |
122.127 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C7 |
H21 |
119.334 |
|
C3 |
C11 |
H17 |
118.298 |
|
C4 |
C8 |
H22 |
119.334 |
|
C4 |
C12 |
H18 |
118.298 |
|
C5 |
C9 |
H23 |
119.334 |
|
C5 |
C13 |
H19 |
118.298 |
|
C6 |
C10 |
H24 |
119.334 |
|
C6 |
C14 |
H20 |
118.298 |
|
C7 |
C15 |
H25 |
119.731 |
|
C8 |
C15 |
H25 |
119.731 |
|
C9 |
C16 |
H26 |
119.731 |
|
C10 |
C16 |
H26 |
119.731 |
|
C11 |
C14 |
H20 |
120.468 |
|
C12 |
C13 |
H19 |
120.468 |
|
C13 |
C12 |
H18 |
120.468 |
|
C14 |
C11 |
H17 |
120.468 |
|
C15 |
C7 |
H21 |
120.042 |
|
C15 |
C8 |
H22 |
120.042 |
|
C16 |
C9 |
H23 |
120.042 |
|
C16 |
C10 |
H24 |
120.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.