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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
PBEPBEultrafine/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5233 |
1.1060 |
-0.1880 |
|
1.0715 |
-1.5478 |
-0.1880 |
| C2 |
1.1706 |
2.4559 |
-0.5295 |
|
2.4290 |
-1.2255 |
-0.5295 |
| C3 |
-0.0216 |
3.0985 |
-0.3161 |
|
3.0982 |
-0.0480 |
-0.3161 |
| C4 |
-1.1706 |
2.5205 |
0.3363 |
|
2.5462 |
1.1136 |
0.3363 |
| C5 |
-1.4524 |
1.2042 |
0.5650 |
|
1.2365 |
1.4250 |
0.5650 |
| C6 |
-0.7369 |
-0.0078 |
0.1171 |
|
0.0087 |
0.7368 |
0.1171 |
| C7 |
0.7369 |
0.0078 |
0.1171 |
|
-0.0087 |
-0.7368 |
0.1171 |
| C8 |
1.4524 |
-1.2042 |
0.5650 |
|
-1.2365 |
-1.4250 |
0.5650 |
| C9 |
1.1706 |
-2.5205 |
0.3363 |
|
-2.5462 |
-1.1136 |
0.3363 |
| C10 |
0.0216 |
-3.0985 |
-0.3161 |
|
-3.0982 |
0.0480 |
-0.3161 |
| C11 |
-1.1706 |
-2.4559 |
-0.5295 |
|
-2.4290 |
1.2255 |
-0.5295 |
| C12 |
-1.5233 |
-1.1060 |
-0.1880 |
|
-1.0715 |
1.5478 |
-0.1880 |
| H13 |
2.6031 |
0.9052 |
-0.1908 |
|
0.8464 |
-2.6228 |
-0.1908 |
| H14 |
1.9890 |
3.0543 |
-0.9500 |
|
3.0088 |
-2.0571 |
-0.9500 |
| H15 |
-0.0881 |
4.1602 |
-0.5788 |
|
4.1611 |
-0.0054 |
-0.5788 |
| H16 |
-1.9189 |
3.2381 |
0.6983 |
|
3.2804 |
1.8457 |
0.6983 |
| H17 |
-2.3810 |
0.9939 |
1.1120 |
|
1.0471 |
2.3581 |
1.1120 |
| H18 |
2.3810 |
-0.9939 |
1.1120 |
|
-1.0471 |
-2.3581 |
1.1120 |
| H19 |
1.9189 |
-3.2381 |
0.6983 |
|
-3.2804 |
-1.8457 |
0.6983 |
| H20 |
0.0881 |
-4.1602 |
-0.5788 |
|
-4.1611 |
0.0054 |
-0.5788 |
| H21 |
-1.9890 |
-3.0543 |
-0.9500 |
|
-3.0088 |
2.0571 |
-0.9500 |
| H22 |
-2.6031 |
-0.9052 |
-0.1908 |
|
-0.8464 |
2.6228 |
-0.1908 |
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 |
|
1.4364 |
2.5246 |
3.0875 |
3.0711 |
2.5382 |
1.3848 |
2.4308 |
3.6811 |
4.4665 |
4.4789 |
3.7650 |
1.0983 |
2.1432 |
3.4753 |
4.1449 |
4.1167 |
2.6144 |
4.4512 |
5.4722 |
5.4977 |
4.5905 |
| C2 |
1.4364 |
|
1.3711 |
2.4969 |
3.1056 |
3.1822 |
2.5689 |
3.8306 |
5.0511 |
5.6760 |
5.4412 |
4.4789 |
2.1382 |
1.0976 |
2.1192 |
3.4153 |
4.1768 |
4.0076 |
5.8727 |
6.7042 |
6.3657 |
5.0648 |
| C3 |
2.5246 |
1.3711 |
|
1.4422 |
2.5322 |
3.2170 |
3.2117 |
4.6327 |
5.7810 |
6.1972 |
5.6760 |
4.4665 |
3.4228 |
2.1086 |
1.0957 |
2.1560 |
3.4693 |
4.9558 |
6.7043 |
7.2643 |
6.4907 |
4.7654 |
| C4 |
3.0875 |
2.4969 |
1.4422 |
|
1.3654 |
2.5746 |
3.1622 |
4.5613 |
5.5581 |
5.7810 |
5.0511 |
3.6811 |
4.1386 |
3.4528 |
2.1674 |
1.0982 |
2.0970 |
5.0563 |
6.5450 |
6.8595 |
5.7795 |
3.7503 |
| C5 |
3.0711 |
3.1056 |
2.5322 |
1.3654 |
|
1.4770 |
2.5347 |
3.7733 |
4.5613 |
4.6327 |
3.8306 |
2.4308 |
4.1361 |
4.1906 |
3.4507 |
2.0910 |
1.0981 |
4.4526 |
5.5783 |
5.6972 |
4.5517 |
2.5188 |
| C6 |
2.5382 |
3.1822 |
3.2170 |
2.5746 |
1.4770 |
|
1.4738 |
2.5347 |
3.1622 |
3.2117 |
2.5689 |
1.3848 |
3.4762 |
4.2362 |
4.2752 |
3.5030 |
2.1672 |
3.4181 |
4.2220 |
4.2903 |
3.4623 |
2.0935 |
| C7 |
1.3848 |
2.5689 |
3.2117 |
3.1622 |
2.5347 |
1.4738 |
|
1.4770 |
2.5746 |
3.2170 |
3.1822 |
2.5382 |
2.0935 |
3.4623 |
4.2903 |
4.2220 |
3.4181 |
2.1672 |
3.5030 |
4.2752 |
4.2362 |
3.4762 |
| C8 |
2.4308 |
3.8306 |
4.6327 |
4.5613 |
3.7733 |
2.5347 |
1.4770 |
|
1.3654 |
2.5322 |
3.1056 |
3.0711 |
2.5188 |
4.5517 |
5.6972 |
5.5783 |
4.4526 |
1.0981 |
2.0910 |
3.4507 |
4.1906 |
4.1361 |
| C9 |
3.6811 |
5.0511 |
5.7810 |
5.5581 |
4.5613 |
3.1622 |
2.5746 |
1.3654 |
|
1.4422 |
2.4969 |
3.0875 |
3.7503 |
5.7795 |
6.8595 |
6.5450 |
5.0563 |
2.0970 |
1.0982 |
2.1674 |
3.4528 |
4.1386 |
| C10 |
4.4665 |
5.6760 |
6.1972 |
5.7810 |
4.6327 |
3.2117 |
3.2170 |
2.5322 |
1.4422 |
|
1.3711 |
2.5246 |
4.7654 |
6.4907 |
7.2643 |
6.7043 |
4.9558 |
3.4693 |
2.1560 |
1.0957 |
2.1086 |
3.4228 |
| C11 |
4.4789 |
5.4412 |
5.6760 |
5.0511 |
3.8306 |
2.5689 |
3.1822 |
3.1056 |
2.4969 |
1.3711 |
|
1.4364 |
5.0648 |
6.3657 |
6.7042 |
5.8727 |
4.0076 |
4.1768 |
3.4153 |
2.1192 |
1.0976 |
2.1382 |
| C12 |
3.7650 |
4.4789 |
4.4665 |
3.6811 |
2.4308 |
1.3848 |
2.5382 |
3.0711 |
3.0875 |
2.5246 |
1.4364 |
| 4.5905 |
5.4977 |
5.4722 |
4.4512 |
2.6144 |
4.1167 |
4.1449 |
3.4753 |
2.1432 |
1.0983 |
| H13 |
1.0983 |
2.1382 |
3.4228 |
4.1386 |
4.1361 |
3.4762 |
2.0935 |
2.5188 |
3.7503 |
4.7654 |
5.0648 |
4.5905 |
| 2.3606 |
4.2413 |
5.1655 |
5.1524 |
2.3136 |
4.2924 |
5.6686 |
6.1107 |
5.5120 |
| H14 |
2.1432 |
1.0976 |
2.1086 |
3.4528 |
4.1906 |
4.2362 |
3.4623 |
4.5517 |
5.7795 |
6.4907 |
6.3657 |
5.4977 |
2.3606 |
| 2.3822 |
4.2453 |
5.2530 |
4.5600 |
6.5051 |
7.4699 |
7.2897 |
6.1107 |
| H15 |
3.4753 |
2.1192 |
1.0957 |
2.1674 |
3.4507 |
4.2752 |
4.2903 |
5.6972 |
6.8595 |
7.2643 |
6.7042 |
5.4722 |
4.2413 |
2.3822 |
| 2.4152 |
4.2593 |
5.9598 |
7.7713 |
8.3222 |
7.4699 |
5.6686 |
| H16 |
4.1449 |
3.4153 |
2.1560 |
1.0982 |
2.0910 |
3.5030 |
4.2220 |
5.5783 |
6.5450 |
6.7043 |
5.8727 |
4.4512 |
5.1655 |
4.2453 |
2.4152 |
| 2.3283 |
6.0473 |
7.5279 |
7.7713 |
6.5051 |
4.2924 |
| H17 |
4.1167 |
4.1768 |
3.4693 |
2.0970 |
1.0981 |
2.1672 |
3.4181 |
4.4526 |
5.0563 |
4.9558 |
4.0076 |
2.6144 |
5.1524 |
5.2530 |
4.2593 |
2.3283 |
| 5.1603 |
6.0473 |
5.9598 |
4.5600 |
2.3136 |
| H18 |
2.6144 |
4.0076 |
4.9558 |
5.0563 |
4.4526 |
3.4181 |
2.1672 |
1.0981 |
2.0970 |
3.4693 |
4.1768 |
4.1167 |
2.3136 |
4.5600 |
5.9598 |
6.0473 |
5.1603 |
| 2.3283 |
4.2593 |
5.2530 |
5.1524 |
| H19 |
4.4512 |
5.8727 |
6.7043 |
6.5450 |
5.5783 |
4.2220 |
3.5030 |
2.0910 |
1.0982 |
2.1560 |
3.4153 |
4.1449 |
4.2924 |
6.5051 |
7.7713 |
7.5279 |
6.0473 |
2.3283 |
| 2.4152 |
4.2453 |
5.1655 |
| H20 |
5.4722 |
6.7042 |
7.2643 |
6.8595 |
5.6972 |
4.2903 |
4.2752 |
3.4507 |
2.1674 |
1.0957 |
2.1192 |
3.4753 |
5.6686 |
7.4699 |
8.3222 |
7.7713 |
5.9598 |
4.2593 |
2.4152 |
| 2.3822 |
4.2413 |
| H21 |
5.4977 |
6.3657 |
6.4907 |
5.7795 |
4.5517 |
3.4623 |
4.2362 |
4.1906 |
3.4528 |
2.1086 |
1.0976 |
2.1432 |
6.1107 |
7.2897 |
7.4699 |
6.5051 |
4.5600 |
5.2530 |
4.2453 |
2.3822 |
| 2.3606 |
| H22 |
4.5905 |
5.0648 |
4.7654 |
3.7503 |
2.5188 |
2.0935 |
3.4762 |
4.1361 |
4.1386 |
3.4228 |
2.1382 |
1.0983 |
5.5120 |
6.1107 |
5.6686 |
4.2924 |
2.3136 |
5.1524 |
5.1655 |
4.2413 |
2.3606 |
|
Maximum atom distance is 8.3222Å
between atoms H15 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
128.101 |
|
C1 |
C7 |
C6 |
125.195 |
|
C1 |
C7 |
C8 |
116.258 |
|
C2 |
C1 |
C7 |
131.159 |
|
C2 |
C3 |
C4 |
125.118 |
|
C3 |
C4 |
C5 |
128.799 |
|
C4 |
C5 |
C6 |
129.815 |
|
C5 |
C6 |
C7 |
118.404 |
|
C5 |
C6 |
C12 |
116.258 |
|
C6 |
C7 |
C8 |
118.404 |
|
C6 |
C12 |
C11 |
131.159 |
|
C7 |
C6 |
C12 |
125.195 |
|
C7 |
C8 |
C9 |
129.815 |
|
C8 |
C9 |
C10 |
128.799 |
|
C9 |
C10 |
C11 |
125.118 |
|
C10 |
C11 |
C12 |
128.101 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H14 |
114.855 |
|
C2 |
C1 |
H13 |
114.376 |
|
C2 |
C3 |
H15 |
118.009 |
|
C3 |
C2 |
H14 |
116.899 |
|
C3 |
C4 |
H16 |
115.475 |
|
C4 |
C3 |
H15 |
116.647 |
|
C4 |
C5 |
H17 |
116.270 |
|
C5 |
C4 |
H16 |
115.726 |
|
C6 |
C5 |
H17 |
113.802 |
|
C6 |
C12 |
H22 |
114.450 |
|
C7 |
C1 |
H13 |
114.450 |
|
C7 |
C8 |
H18 |
113.802 |
|
C8 |
C9 |
H19 |
115.726 |
|
C9 |
C8 |
H18 |
116.270 |
|
C9 |
C10 |
H20 |
116.647 |
|
C10 |
C9 |
H19 |
115.475 |
|
C10 |
C11 |
H21 |
116.899 |
|
C11 |
C10 |
H20 |
118.009 |
|
C11 |
C12 |
H22 |
114.376 |
|
C12 |
C11 |
H21 |
114.855 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.