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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 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
TPSSh/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.5195 |
-1.1344 |
-0.0907 |
|
-1.1074 |
1.5393 |
-0.0907 |
| C2 |
-1.2192 |
-2.5358 |
-0.2903 |
|
-2.5139 |
1.2637 |
-0.2903 |
| C3 |
-0.0331 |
-3.1660 |
-0.1661 |
|
-3.1650 |
0.0889 |
-0.1661 |
| C4 |
1.2192 |
-2.5302 |
0.1912 |
|
-2.5513 |
-1.1745 |
0.1912 |
| C5 |
1.5184 |
-1.2177 |
0.2906 |
|
-1.2443 |
-1.4967 |
0.2906 |
| C6 |
0.7403 |
0.0182 |
0.0586 |
|
0.0052 |
-0.7405 |
0.0586 |
| C7 |
-0.7403 |
-0.0182 |
0.0586 |
|
-0.0052 |
0.7405 |
0.0586 |
| C8 |
-1.5184 |
1.2177 |
0.2906 |
|
1.2443 |
1.4967 |
0.2906 |
| C9 |
-1.2192 |
2.5302 |
0.1912 |
|
2.5513 |
1.1745 |
0.1912 |
| C10 |
0.0331 |
3.1660 |
-0.1661 |
|
3.1650 |
-0.0889 |
-0.1661 |
| C11 |
1.2192 |
2.5358 |
-0.2903 |
|
2.5139 |
-1.2637 |
-0.2903 |
| C12 |
1.5195 |
1.1344 |
-0.0907 |
|
1.1074 |
-1.5393 |
-0.0907 |
| H13 |
-2.5913 |
-0.9456 |
-0.0744 |
|
-0.8998 |
2.6075 |
-0.0744 |
| H14 |
-2.0906 |
-3.1408 |
-0.5307 |
|
-3.1035 |
2.1456 |
-0.5307 |
| H15 |
0.0040 |
-4.2422 |
-0.3116 |
|
-4.2416 |
0.0707 |
-0.3116 |
| H16 |
2.0377 |
-3.2187 |
0.3914 |
|
-3.2541 |
-1.9807 |
0.3914 |
| H17 |
2.5482 |
-0.9971 |
0.5657 |
|
-1.0418 |
-2.5302 |
0.5657 |
| H18 |
-2.5482 |
0.9971 |
0.5657 |
|
1.0418 |
2.5302 |
0.5657 |
| H19 |
-2.0377 |
3.2187 |
0.3914 |
|
3.2541 |
1.9807 |
0.3914 |
| H20 |
-0.0040 |
4.2422 |
-0.3116 |
|
4.2416 |
-0.0707 |
-0.3116 |
| H21 |
2.0906 |
3.1408 |
-0.5307 |
|
3.1035 |
-2.1456 |
-0.5307 |
| H22 |
2.5913 |
0.9456 |
-0.0744 |
|
0.8998 |
-2.6075 |
-0.0744 |
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 |
|
1.4470 |
2.5185 |
3.0869 |
3.0629 |
2.5412 |
1.3694 |
2.3828 |
3.6877 |
4.5727 |
4.5837 |
3.7925 |
1.0883 |
2.1320 |
3.4682 |
4.1510 |
4.1226 |
2.4560 |
4.4103 |
5.5904 |
5.6128 |
4.6071 |
| C2 |
1.4470 |
|
1.3489 |
2.4855 |
3.0934 |
3.2380 |
2.5863 |
3.8100 |
5.0888 |
5.8390 |
5.6273 |
4.5837 |
2.1114 |
1.0878 |
2.0997 |
3.3969 |
4.1585 |
3.8704 |
5.8523 |
6.8860 |
6.5754 |
5.1659 |
| C3 |
2.5185 |
1.3489 |
|
1.4492 |
2.5321 |
3.2846 |
3.2341 |
4.6510 |
5.8294 |
6.3324 |
5.8390 |
4.5727 |
3.3886 |
2.0897 |
1.0866 |
2.1452 |
3.4501 |
4.9186 |
6.7152 |
7.4097 |
6.6648 |
4.8786 |
| C4 |
3.0869 |
2.4855 |
1.4492 |
|
1.3498 |
2.5964 |
3.1886 |
4.6424 |
5.6173 |
5.8294 |
5.0888 |
3.6877 |
4.1354 |
3.4422 |
2.1588 |
1.0881 |
2.0632 |
5.1745 |
6.6104 |
6.9003 |
5.7828 |
3.7462 |
| C5 |
3.0629 |
3.0934 |
2.5321 |
1.3498 |
|
1.4788 |
2.5680 |
3.8928 |
4.6424 |
4.6510 |
3.8100 |
2.3828 |
4.1348 |
4.1711 |
3.4356 |
2.0697 |
1.0885 |
4.6388 |
5.6867 |
5.7001 |
4.4720 |
2.4422 |
| C6 |
2.5412 |
3.2380 |
3.2846 |
2.5964 |
1.4788 |
|
1.4811 |
2.5680 |
3.1886 |
3.2341 |
2.5863 |
1.3694 |
3.4708 |
4.2827 |
4.3394 |
3.5031 |
2.1345 |
3.4684 |
4.2510 |
4.3050 |
3.4527 |
2.0745 |
| C7 |
1.3694 |
2.5863 |
3.2341 |
3.1886 |
2.5680 |
1.4811 |
|
1.4788 |
2.5964 |
3.2846 |
3.2380 |
2.5412 |
2.0745 |
3.4527 |
4.3050 |
4.2510 |
3.4684 |
2.1345 |
3.5031 |
4.3394 |
4.2827 |
3.4708 |
| C8 |
2.3828 |
3.8100 |
4.6510 |
4.6424 |
3.8928 |
2.5680 |
1.4788 |
|
1.3498 |
2.5321 |
3.0934 |
3.0629 |
2.4422 |
4.4720 |
5.7001 |
5.6867 |
4.6388 |
1.0885 |
2.0697 |
3.4356 |
4.1711 |
4.1348 |
| C9 |
3.6877 |
5.0888 |
5.8294 |
5.6173 |
4.6424 |
3.1886 |
2.5964 |
1.3498 |
|
1.4492 |
2.4855 |
3.0869 |
3.7462 |
5.7828 |
6.9003 |
6.6104 |
5.1745 |
2.0632 |
1.0881 |
2.1588 |
3.4422 |
4.1354 |
| C10 |
4.5727 |
5.8390 |
6.3324 |
5.8294 |
4.6510 |
3.2341 |
3.2846 |
2.5321 |
1.4492 |
|
1.3489 |
2.5185 |
4.8786 |
6.6648 |
7.4097 |
6.7152 |
4.9186 |
3.4501 |
2.1452 |
1.0866 |
2.0897 |
3.3886 |
| C11 |
4.5837 |
5.6273 |
5.8390 |
5.0888 |
3.8100 |
2.5863 |
3.2380 |
3.0934 |
2.4855 |
1.3489 |
|
1.4470 |
5.1659 |
6.5754 |
6.8860 |
5.8523 |
3.8704 |
4.1585 |
3.3969 |
2.0997 |
1.0878 |
2.1114 |
| C12 |
3.7925 |
4.5837 |
4.5727 |
3.6877 |
2.3828 |
1.3694 |
2.5412 |
3.0629 |
3.0869 |
2.5185 |
1.4470 |
| 4.6071 |
5.6128 |
5.5904 |
4.4103 |
2.4560 |
4.1226 |
4.1510 |
3.4682 |
2.1320 |
1.0883 |
| H13 |
1.0883 |
2.1114 |
3.3886 |
4.1354 |
4.1348 |
3.4708 |
2.0745 |
2.4422 |
3.7462 |
4.8786 |
5.1659 |
4.6071 |
| 2.2974 |
4.2023 |
5.1780 |
5.1794 |
2.0458 |
4.2267 |
5.8020 |
6.2311 |
5.5168 |
| H14 |
2.1320 |
1.0878 |
2.0897 |
3.4422 |
4.1711 |
4.2827 |
3.4527 |
4.4720 |
5.7828 |
6.6648 |
6.5754 |
5.6128 |
2.2974 |
| 2.3767 |
4.2308 |
5.2265 |
4.3051 |
6.4263 |
7.6753 |
7.5460 |
6.2311 |
| H15 |
3.4682 |
2.0997 |
1.0866 |
2.1588 |
3.4356 |
4.3394 |
4.3050 |
5.7001 |
6.9003 |
7.4097 |
6.8860 |
5.5904 |
4.2023 |
2.3767 |
| 2.3827 |
4.2158 |
5.8935 |
7.7671 |
8.4843 |
7.6753 |
5.8020 |
| H16 |
4.1510 |
3.3969 |
2.1452 |
1.0881 |
2.0697 |
3.5031 |
4.2510 |
5.6867 |
6.6104 |
6.7152 |
5.8523 |
4.4103 |
5.1780 |
4.2308 |
2.3827 |
| 2.2862 |
6.2317 |
7.6190 |
7.7671 |
6.4263 |
4.2267 |
| H17 |
4.1226 |
4.1585 |
3.4501 |
2.0632 |
1.0885 |
2.1345 |
3.4684 |
4.6388 |
5.1745 |
4.9186 |
3.8704 |
2.4560 |
5.1794 |
5.2265 |
4.2158 |
2.2862 |
| 5.4726 |
6.2317 |
5.8935 |
4.3051 |
2.0458 |
| H18 |
2.4560 |
3.8704 |
4.9186 |
5.1745 |
4.6388 |
3.4684 |
2.1345 |
1.0885 |
2.0632 |
3.4501 |
4.1585 |
4.1226 |
2.0458 |
4.3051 |
5.8935 |
6.2317 |
5.4726 |
| 2.2862 |
4.2158 |
5.2265 |
5.1794 |
| H19 |
4.4103 |
5.8523 |
6.7152 |
6.6104 |
5.6867 |
4.2510 |
3.5031 |
2.0697 |
1.0881 |
2.1452 |
3.3969 |
4.1510 |
4.2267 |
6.4263 |
7.7671 |
7.6190 |
6.2317 |
2.2862 |
| 2.3827 |
4.2308 |
5.1780 |
| H20 |
5.5904 |
6.8860 |
7.4097 |
6.9003 |
5.7001 |
4.3050 |
4.3394 |
3.4356 |
2.1588 |
1.0866 |
2.0997 |
3.4682 |
5.8020 |
7.6753 |
8.4843 |
7.7671 |
5.8935 |
4.2158 |
2.3827 |
| 2.3767 |
4.2023 |
| H21 |
5.6128 |
6.5754 |
6.6648 |
5.7828 |
4.4720 |
3.4527 |
4.2827 |
4.1711 |
3.4422 |
2.0897 |
1.0878 |
2.1320 |
6.2311 |
7.5460 |
7.6753 |
6.4263 |
4.3051 |
5.2265 |
4.2308 |
2.3767 |
| 2.2974 |
| H22 |
4.6071 |
5.1659 |
4.8786 |
3.7462 |
2.4422 |
2.0745 |
3.4708 |
4.1348 |
4.1354 |
3.3886 |
2.1114 |
1.0883 |
5.5168 |
6.2311 |
5.8020 |
4.2267 |
2.0458 |
5.1794 |
5.1780 |
4.2023 |
2.2974 |
|
Maximum atom distance is 8.4843Å
between atoms H15 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
128.485 |
|
C1 |
C7 |
C6 |
126.081 |
|
C1 |
C7 |
C8 |
113.512 |
|
C2 |
C1 |
C7 |
133.337 |
|
C2 |
C3 |
C4 |
125.279 |
|
C3 |
C4 |
C5 |
129.516 |
|
C4 |
C5 |
C6 |
133.198 |
|
C5 |
C6 |
C7 |
120.357 |
|
C5 |
C6 |
C12 |
113.512 |
|
C6 |
C7 |
C8 |
120.357 |
|
C6 |
C12 |
C11 |
133.337 |
|
C7 |
C6 |
C12 |
126.081 |
|
C7 |
C8 |
C9 |
133.198 |
|
C8 |
C9 |
C10 |
129.516 |
|
C9 |
C10 |
C11 |
125.279 |
|
C10 |
C11 |
C12 |
128.485 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H14 |
113.760 |
|
C2 |
C1 |
H13 |
111.991 |
|
C2 |
C3 |
H15 |
118.718 |
|
C3 |
C2 |
H14 |
117.702 |
|
C3 |
C4 |
H16 |
114.692 |
|
C4 |
C3 |
H15 |
115.976 |
|
C4 |
C5 |
H17 |
115.178 |
|
C5 |
C4 |
H16 |
115.784 |
|
C6 |
C5 |
H17 |
111.590 |
|
C6 |
C12 |
H22 |
114.664 |
|
C7 |
C1 |
H13 |
114.664 |
|
C7 |
C8 |
H18 |
111.590 |
|
C8 |
C9 |
H19 |
115.784 |
|
C9 |
C8 |
H18 |
115.178 |
|
C9 |
C10 |
H20 |
115.976 |
|
C10 |
C9 |
H19 |
114.692 |
|
C10 |
C11 |
H21 |
117.702 |
|
C11 |
C10 |
H20 |
118.718 |
|
C11 |
C12 |
H22 |
111.991 |
|
C12 |
C11 |
H21 |
113.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.