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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
QCISD/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5187 |
0.9947 |
-0.2437 |
|
-0.9930 |
1.5198 |
-0.2437 |
| C2 |
1.0817 |
2.2805 |
-0.7757 |
|
-2.2793 |
1.0842 |
-0.7757 |
| C3 |
-0.0568 |
2.9445 |
-0.4622 |
|
-2.9445 |
-0.0535 |
-0.4622 |
| C4 |
-1.0817 |
2.4995 |
0.4784 |
|
-2.5007 |
-1.0789 |
0.4784 |
| C5 |
-1.3747 |
1.2234 |
0.8065 |
|
-1.2249 |
-1.3734 |
0.8065 |
| C6 |
-0.7432 |
0.0202 |
0.2079 |
|
-0.0211 |
-0.7432 |
0.2079 |
| C7 |
0.7432 |
-0.0202 |
0.2079 |
|
0.0211 |
0.7432 |
0.2079 |
| C8 |
1.3747 |
-1.2234 |
0.8065 |
|
1.2249 |
1.3734 |
0.8065 |
| C9 |
1.0817 |
-2.4995 |
0.4784 |
|
2.5007 |
1.0789 |
0.4784 |
| C10 |
0.0568 |
-2.9445 |
-0.4622 |
|
2.9445 |
0.0535 |
-0.4622 |
| C11 |
-1.0817 |
-2.2805 |
-0.7757 |
|
2.2793 |
-1.0842 |
-0.7757 |
| C12 |
-1.5187 |
-0.9947 |
-0.2437 |
|
0.9930 |
-1.5198 |
-0.2437 |
| H13 |
2.6001 |
0.8389 |
-0.2212 |
|
-0.8360 |
2.6011 |
-0.2212 |
| H14 |
1.7881 |
2.7779 |
-1.4425 |
|
-2.7759 |
1.7912 |
-1.4425 |
| H15 |
-0.2032 |
3.9349 |
-0.8955 |
|
-3.9351 |
-0.1989 |
-0.8955 |
| H16 |
-1.6702 |
3.2898 |
0.9485 |
|
-3.2917 |
-1.6666 |
0.9485 |
| H17 |
-2.1611 |
1.0442 |
1.5425 |
|
-1.0466 |
-2.1599 |
1.5425 |
| H18 |
2.1611 |
-1.0442 |
1.5425 |
|
1.0466 |
2.1599 |
1.5425 |
| H19 |
1.6702 |
-3.2898 |
0.9485 |
|
3.2917 |
1.6666 |
0.9485 |
| H20 |
0.2032 |
-3.9349 |
-0.8955 |
|
3.9351 |
0.1989 |
-0.8955 |
| H21 |
-1.7881 |
-2.7779 |
-1.4425 |
|
2.7759 |
-1.7912 |
-1.4425 |
| H22 |
-2.6001 |
-0.8389 |
-0.2212 |
|
0.8360 |
-2.6011 |
-0.2212 |
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 |
|
1.4586 |
2.5163 |
3.0900 |
3.0866 |
2.5040 |
1.3548 |
2.4584 |
3.5947 |
4.2074 |
4.2157 |
3.6309 |
1.0928 |
2.1655 |
3.4692 |
4.1059 |
4.0907 |
2.7857 |
4.4498 |
5.1436 |
5.1579 |
4.5086 |
| C2 |
1.4586 |
|
1.3547 |
2.5101 |
3.1072 |
3.0670 |
2.5249 |
3.8557 |
4.9418 |
5.3338 |
5.0480 |
4.2157 |
2.1660 |
1.0914 |
2.0982 |
3.4006 |
4.1735 |
4.1944 |
5.8607 |
6.2783 |
5.8538 |
4.8573 |
| C3 |
2.5163 |
1.3547 |
|
1.4605 |
2.5117 |
3.0776 |
3.1430 |
4.5858 |
5.6407 |
5.8900 |
5.3338 |
4.2074 |
3.3986 |
2.0958 |
1.0910 |
2.1708 |
3.4725 |
4.9847 |
6.6211 |
6.8979 |
6.0584 |
4.5652 |
| C4 |
3.0900 |
2.5101 |
1.4605 |
|
1.3498 |
2.5168 |
3.1229 |
4.4723 |
5.4470 |
5.6407 |
4.9418 |
3.5947 |
4.0991 |
3.4645 |
2.1725 |
1.0918 |
2.1013 |
4.9199 |
6.4273 |
6.7038 |
5.6604 |
3.7337 |
| C5 |
3.0866 |
3.1072 |
2.5117 |
1.3498 |
|
1.4848 |
2.5280 |
3.6805 |
4.4723 |
4.5858 |
3.8557 |
2.4584 |
4.1236 |
4.1806 |
3.4090 |
2.0922 |
1.0919 |
4.2645 |
5.4462 |
5.6564 |
4.6086 |
2.6098 |
| C6 |
2.5040 |
3.0670 |
3.0776 |
2.5168 |
1.4848 |
|
1.4870 |
2.5280 |
3.1229 |
3.1430 |
2.5249 |
1.3548 |
3.4688 |
4.0910 |
4.1029 |
3.4782 |
2.2000 |
3.3689 |
4.1629 |
4.2139 |
3.4125 |
2.0906 |
| C7 |
1.3548 |
2.5249 |
3.1430 |
3.1229 |
2.5280 |
1.4870 |
|
1.4848 |
2.5168 |
3.0776 |
3.0670 |
2.5040 |
2.0906 |
3.4125 |
4.2139 |
4.1629 |
3.3689 |
2.2000 |
3.4782 |
4.1029 |
4.0910 |
3.4688 |
| C8 |
2.4584 |
3.8557 |
4.5858 |
4.4723 |
3.6805 |
2.5280 |
1.4848 |
|
1.3498 |
2.5117 |
3.1072 |
3.0866 |
2.6098 |
4.6086 |
5.6564 |
5.4462 |
4.2645 |
1.0919 |
2.0922 |
3.4090 |
4.1806 |
4.1236 |
| C9 |
3.5947 |
4.9418 |
5.6407 |
5.4470 |
4.4723 |
3.1229 |
2.5168 |
1.3498 |
|
1.4605 |
2.5101 |
3.0900 |
3.7337 |
5.6604 |
6.7038 |
6.4273 |
4.9199 |
2.1013 |
1.0918 |
2.1725 |
3.4645 |
4.0991 |
| C10 |
4.2074 |
5.3338 |
5.8900 |
5.6407 |
4.5858 |
3.1430 |
3.0776 |
2.5117 |
1.4605 |
|
1.3547 |
2.5163 |
4.5652 |
6.0584 |
6.8979 |
6.6211 |
4.9847 |
3.4725 |
2.1708 |
1.0910 |
2.0958 |
3.3986 |
| C11 |
4.2157 |
5.0480 |
5.3338 |
4.9418 |
3.8557 |
2.5249 |
3.0670 |
3.1072 |
2.5101 |
1.3547 |
|
1.4586 |
4.8573 |
5.8538 |
6.2783 |
5.8607 |
4.1944 |
4.1735 |
3.4006 |
2.0982 |
1.0914 |
2.1660 |
| C12 |
3.6309 |
4.2157 |
4.2074 |
3.5947 |
2.4584 |
1.3548 |
2.5040 |
3.0866 |
3.0900 |
2.5163 |
1.4586 |
| 4.5086 |
5.1579 |
5.1436 |
4.4498 |
2.7857 |
4.0907 |
4.1059 |
3.4692 |
2.1655 |
1.0928 |
| H13 |
1.0928 |
2.1660 |
3.3986 |
4.0991 |
4.1236 |
3.4688 |
2.0906 |
2.6098 |
3.7337 |
4.5652 |
4.8573 |
4.5086 |
| 2.4311 |
4.2307 |
5.0608 |
5.0816 |
2.6172 |
4.3908 |
5.3842 |
5.8163 |
5.4643 |
| H14 |
2.1655 |
1.0914 |
2.0958 |
3.4645 |
4.1806 |
4.0910 |
3.4125 |
4.6086 |
5.6604 |
6.0584 |
5.8538 |
5.1579 |
2.4311 |
| 2.3672 |
4.2354 |
5.2452 |
4.8639 |
6.5228 |
6.9190 |
6.6072 |
5.8163 |
| H15 |
3.4692 |
2.0982 |
1.0910 |
2.1725 |
3.4090 |
4.1029 |
4.2139 |
5.6564 |
6.7038 |
6.8979 |
6.2783 |
5.1436 |
4.2307 |
2.3672 |
| 2.4430 |
4.2583 |
6.0271 |
7.6881 |
7.8803 |
6.9190 |
5.3842 |
| H16 |
4.1059 |
3.4006 |
2.1708 |
1.0918 |
2.0922 |
3.4782 |
4.1629 |
5.4462 |
6.4273 |
6.6211 |
5.8607 |
4.4498 |
5.0608 |
4.2354 |
2.4430 |
| 2.3742 |
5.8151 |
7.3790 |
7.6881 |
6.5228 |
4.3908 |
| H17 |
4.0907 |
4.1735 |
3.4725 |
2.1013 |
1.0919 |
2.2000 |
3.3689 |
4.2645 |
4.9199 |
4.9847 |
4.1944 |
2.7857 |
5.0816 |
5.2452 |
4.2583 |
2.3742 |
| 4.8003 |
5.8151 |
6.0271 |
4.8639 |
2.6172 |
| H18 |
2.7857 |
4.1944 |
4.9847 |
4.9199 |
4.2645 |
3.3689 |
2.2000 |
1.0919 |
2.1013 |
3.4725 |
4.1735 |
4.0907 |
2.6172 |
4.8639 |
6.0271 |
5.8151 |
4.8003 |
| 2.3742 |
4.2583 |
5.2452 |
5.0816 |
| H19 |
4.4498 |
5.8607 |
6.6211 |
6.4273 |
5.4462 |
4.1629 |
3.4782 |
2.0922 |
1.0918 |
2.1708 |
3.4006 |
4.1059 |
4.3908 |
6.5228 |
7.6881 |
7.3790 |
5.8151 |
2.3742 |
| 2.4430 |
4.2354 |
5.0608 |
| H20 |
5.1436 |
6.2783 |
6.8979 |
6.7038 |
5.6564 |
4.2139 |
4.1029 |
3.4090 |
2.1725 |
1.0910 |
2.0982 |
3.4692 |
5.3842 |
6.9190 |
7.8803 |
7.6881 |
6.0271 |
4.2583 |
2.4430 |
| 2.3672 |
4.2307 |
| H21 |
5.1579 |
5.8538 |
6.0584 |
5.6604 |
4.6086 |
3.4125 |
4.0910 |
4.1806 |
3.4645 |
2.0958 |
1.0914 |
2.1655 |
5.8163 |
6.6072 |
6.9190 |
6.5228 |
4.8639 |
5.2452 |
4.2354 |
2.3672 |
| 2.4311 |
| H22 |
4.5086 |
4.8573 |
4.5652 |
3.7337 |
2.6098 |
2.0906 |
3.4688 |
4.1236 |
4.0991 |
3.3986 |
2.1660 |
1.0928 |
5.4643 |
5.8163 |
5.3842 |
4.3908 |
2.6172 |
5.0816 |
5.0608 |
4.2307 |
2.4311 |
|
Maximum atom distance is 7.8803Å
between atoms H15 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
126.834 |
|
C1 |
C7 |
C6 |
123.492 |
|
C1 |
C7 |
C8 |
119.866 |
|
C2 |
C1 |
C7 |
127.624 |
|
C2 |
C3 |
C4 |
126.116 |
|
C3 |
C4 |
C5 |
126.650 |
|
C4 |
C5 |
C6 |
125.151 |
|
C5 |
C6 |
C7 |
116.563 |
|
C5 |
C6 |
C12 |
119.866 |
|
C6 |
C7 |
C8 |
116.563 |
|
C6 |
C12 |
C11 |
127.624 |
|
C7 |
C6 |
C12 |
123.492 |
|
C7 |
C8 |
C9 |
125.151 |
|
C8 |
C9 |
C10 |
126.650 |
|
C9 |
C10 |
C11 |
126.116 |
|
C10 |
C11 |
C12 |
126.834 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H14 |
115.508 |
|
C2 |
C1 |
H13 |
115.448 |
|
C2 |
C3 |
H15 |
117.767 |
|
C3 |
C2 |
H14 |
117.517 |
|
C3 |
C4 |
H16 |
115.787 |
|
C4 |
C3 |
H15 |
115.989 |
|
C4 |
C5 |
H17 |
118.384 |
|
C5 |
C4 |
H16 |
117.559 |
|
C6 |
C5 |
H17 |
116.426 |
|
C6 |
C12 |
H22 |
116.925 |
|
C7 |
C1 |
H13 |
116.925 |
|
C7 |
C8 |
H18 |
116.426 |
|
C8 |
C9 |
H19 |
117.559 |
|
C9 |
C8 |
H18 |
118.384 |
|
C9 |
C10 |
H20 |
115.989 |
|
C10 |
C9 |
H19 |
115.787 |
|
C10 |
C11 |
H21 |
117.517 |
|
C11 |
C10 |
H20 |
117.767 |
|
C11 |
C12 |
H22 |
115.448 |
|
C12 |
C11 |
H21 |
115.508 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.