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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
PBEPBE/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5478 |
1.1175 |
-0.1598 |
|
-1.0973 |
1.5622 |
-0.1598 |
| C2 |
1.2017 |
2.4977 |
-0.4836 |
|
-2.4818 |
1.2341 |
-0.4836 |
| C3 |
0.0029 |
3.1443 |
-0.2893 |
|
-3.1440 |
0.0438 |
-0.2893 |
| C4 |
-1.2017 |
2.5552 |
0.3040 |
|
-2.5706 |
-1.1684 |
0.3040 |
| C5 |
-1.5007 |
1.2329 |
0.5060 |
|
-1.2523 |
-1.4845 |
0.5060 |
| C6 |
-0.7496 |
-0.0100 |
0.1159 |
|
0.0002 |
-0.7496 |
0.1159 |
| C7 |
0.7496 |
0.0100 |
0.1159 |
|
-0.0002 |
0.7496 |
0.1159 |
| C8 |
1.5007 |
-1.2329 |
0.5060 |
|
1.2523 |
1.4845 |
0.5060 |
| C9 |
1.2017 |
-2.5552 |
0.3040 |
|
2.5706 |
1.1684 |
0.3040 |
| C10 |
-0.0029 |
-3.1443 |
-0.2893 |
|
3.1440 |
-0.0438 |
-0.2893 |
| C11 |
-1.2017 |
-2.4977 |
-0.4836 |
|
2.4818 |
-1.2341 |
-0.4836 |
| C12 |
-1.5478 |
-1.1175 |
-0.1598 |
|
1.0973 |
-1.5622 |
-0.1598 |
| H13 |
2.6349 |
0.9198 |
-0.1508 |
|
-0.8854 |
2.6467 |
-0.1508 |
| H14 |
2.0437 |
3.1042 |
-0.8684 |
|
-3.0774 |
2.0839 |
-0.8684 |
| H15 |
-0.0537 |
4.2208 |
-0.5299 |
|
-4.2211 |
0.0012 |
-0.5299 |
| H16 |
-1.9725 |
3.2845 |
0.6190 |
|
-3.3099 |
-1.9296 |
0.6190 |
| H17 |
-2.4820 |
1.0187 |
0.9709 |
|
-1.0509 |
-2.4685 |
0.9709 |
| H18 |
2.4820 |
-1.0187 |
0.9709 |
|
1.0509 |
2.4685 |
0.9709 |
| H19 |
1.9725 |
-3.2845 |
0.6190 |
|
3.3099 |
1.9296 |
0.6190 |
| H20 |
0.0537 |
-4.2208 |
-0.5299 |
|
4.2211 |
-0.0012 |
-0.5299 |
| H21 |
-2.0437 |
-3.1042 |
-0.8684 |
|
3.0774 |
-2.0839 |
-0.8684 |
| H22 |
-2.6349 |
-0.9198 |
-0.1508 |
|
0.8854 |
-2.6467 |
-0.1508 |
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 |
|
1.4593 |
2.5517 |
3.1372 |
3.1225 |
2.5739 |
1.3928 |
2.4433 |
3.7180 |
4.5370 |
4.5535 |
3.8181 |
1.1050 |
2.1668 |
3.5117 |
4.2066 |
4.1866 |
2.5913 |
4.4906 |
5.5558 |
5.5879 |
4.6525 |
| C2 |
1.4593 |
|
1.3759 |
2.5298 |
3.1436 |
3.2335 |
2.5986 |
3.8711 |
5.1139 |
5.7724 |
5.5435 |
4.5535 |
2.1575 |
1.1068 |
2.1325 |
3.4512 |
4.2276 |
4.0149 |
5.9367 |
6.8160 |
6.4855 |
5.1488 |
| C3 |
2.5517 |
1.3759 |
|
1.4663 |
2.5587 |
3.2680 |
3.2474 |
4.6942 |
5.8544 |
6.2886 |
5.7724 |
4.5370 |
3.4490 |
2.1217 |
1.1045 |
2.1787 |
3.5044 |
5.0065 |
6.7849 |
7.3692 |
6.6006 |
4.8471 |
| C4 |
3.1372 |
2.5298 |
1.4663 |
|
1.3707 |
2.6115 |
3.2127 |
4.6576 |
5.6474 |
5.8544 |
5.1139 |
3.7180 |
4.1954 |
3.4941 |
2.1880 |
1.1069 |
2.1083 |
5.1757 |
6.6541 |
6.9416 |
5.8406 |
3.7864 |
| C5 |
3.1225 |
3.1436 |
2.5587 |
1.3707 |
|
1.5037 |
2.5906 |
3.8843 |
4.6576 |
4.6942 |
3.8711 |
2.4433 |
4.1991 |
4.2372 |
3.4777 |
2.1083 |
1.1068 |
4.5986 |
5.6994 |
5.7647 |
4.5820 |
2.5203 |
| C6 |
2.5739 |
3.2335 |
3.2680 |
2.6115 |
1.5037 |
|
1.4993 |
2.5906 |
3.2127 |
3.2474 |
2.5986 |
1.3928 |
3.5200 |
4.2976 |
4.3359 |
3.5500 |
2.1887 |
3.4917 |
4.2879 |
4.3351 |
3.4954 |
2.1103 |
| C7 |
1.3928 |
2.5986 |
3.2474 |
3.2127 |
2.5906 |
1.4993 |
|
1.5037 |
2.6115 |
3.2680 |
3.2335 |
2.5739 |
2.1103 |
3.4954 |
4.3351 |
4.2879 |
3.4917 |
2.1887 |
3.5500 |
4.3359 |
4.2976 |
3.5200 |
| C8 |
2.4433 |
3.8711 |
4.6942 |
4.6576 |
3.8843 |
2.5906 |
1.5037 |
|
1.3707 |
2.5587 |
3.1436 |
3.1225 |
2.5203 |
4.5820 |
5.7647 |
5.6994 |
4.5986 |
1.1068 |
2.1083 |
3.4777 |
4.2372 |
4.1991 |
| C9 |
3.7180 |
5.1139 |
5.8544 |
5.6474 |
4.6576 |
3.2127 |
2.6115 |
1.3707 |
|
1.4663 |
2.5298 |
3.1372 |
3.7864 |
5.8406 |
6.9416 |
6.6541 |
5.1757 |
2.1083 |
1.1069 |
2.1880 |
3.4941 |
4.1954 |
| C10 |
4.5370 |
5.7724 |
6.2886 |
5.8544 |
4.6942 |
3.2474 |
3.2680 |
2.5587 |
1.4663 |
|
1.3759 |
2.5517 |
4.8471 |
6.6006 |
7.3692 |
6.7849 |
5.0065 |
3.5044 |
2.1787 |
1.1045 |
2.1217 |
3.4490 |
| C11 |
4.5535 |
5.5435 |
5.7724 |
5.1139 |
3.8711 |
2.5986 |
3.2335 |
3.1436 |
2.5298 |
1.3759 |
|
1.4593 |
5.1488 |
6.4855 |
6.8160 |
5.9367 |
4.0149 |
4.2276 |
3.4512 |
2.1325 |
1.1068 |
2.1575 |
| C12 |
3.8181 |
4.5535 |
4.5370 |
3.7180 |
2.4433 |
1.3928 |
2.5739 |
3.1225 |
3.1372 |
2.5517 |
1.4593 |
| 4.6525 |
5.5879 |
5.5558 |
4.4906 |
2.5913 |
4.1866 |
4.2066 |
3.5117 |
2.1668 |
1.1050 |
| H13 |
1.1050 |
2.1575 |
3.4490 |
4.1954 |
4.1991 |
3.5200 |
2.1103 |
2.5203 |
3.7864 |
4.8471 |
5.1488 |
4.6525 |
| 2.3741 |
4.2743 |
5.2358 |
5.2394 |
2.2449 |
4.3253 |
5.7647 |
6.2127 |
5.5817 |
| H14 |
2.1668 |
1.1068 |
2.1217 |
3.4941 |
4.2372 |
4.2976 |
3.4954 |
4.5820 |
5.8406 |
6.6006 |
6.4855 |
5.5879 |
2.3741 |
| 2.4001 |
4.2866 |
5.3117 |
4.5359 |
6.5600 |
7.5980 |
7.4331 |
6.2127 |
| H15 |
3.5117 |
2.1325 |
1.1045 |
2.1880 |
3.4777 |
4.3359 |
4.3351 |
5.7647 |
6.9416 |
7.3692 |
6.8160 |
5.5558 |
4.2743 |
2.4001 |
| 2.4245 |
4.2898 |
6.0112 |
7.8585 |
8.4423 |
7.5980 |
5.7647 |
| H16 |
4.2066 |
3.4512 |
2.1787 |
1.1069 |
2.1083 |
3.5500 |
4.2879 |
5.6994 |
6.6541 |
6.7849 |
5.9367 |
4.4906 |
5.2358 |
4.2866 |
2.4245 |
| 2.3489 |
6.2036 |
7.6627 |
7.8585 |
6.5600 |
4.3253 |
| H17 |
4.1866 |
4.2276 |
3.5044 |
2.1083 |
1.1068 |
2.1887 |
3.4917 |
4.5986 |
5.1757 |
5.0065 |
4.0149 |
2.5913 |
5.2394 |
5.3117 |
4.2898 |
2.3489 |
| 5.3658 |
6.2036 |
6.0112 |
4.5359 |
2.2449 |
| H18 |
2.5913 |
4.0149 |
5.0065 |
5.1757 |
4.5986 |
3.4917 |
2.1887 |
1.1068 |
2.1083 |
3.5044 |
4.2276 |
4.1866 |
2.2449 |
4.5359 |
6.0112 |
6.2036 |
5.3658 |
| 2.3489 |
4.2898 |
5.3117 |
5.2394 |
| H19 |
4.4906 |
5.9367 |
6.7849 |
6.6541 |
5.6994 |
4.2879 |
3.5500 |
2.1083 |
1.1069 |
2.1787 |
3.4512 |
4.2066 |
4.3253 |
6.5600 |
7.8585 |
7.6627 |
6.2036 |
2.3489 |
| 2.4245 |
4.2866 |
5.2358 |
| H20 |
5.5558 |
6.8160 |
7.3692 |
6.9416 |
5.7647 |
4.3351 |
4.3359 |
3.4777 |
2.1880 |
1.1045 |
2.1325 |
3.5117 |
5.7647 |
7.5980 |
8.4423 |
7.8585 |
6.0112 |
4.2898 |
2.4245 |
| 2.4001 |
4.2743 |
| H21 |
5.5879 |
6.4855 |
6.6006 |
5.8406 |
4.5820 |
3.4954 |
4.2976 |
4.2372 |
3.4941 |
2.1217 |
1.1068 |
2.1668 |
6.2127 |
7.4331 |
7.5980 |
6.5600 |
4.5359 |
5.3117 |
4.2866 |
2.4001 |
| 2.3741 |
| H22 |
4.6525 |
5.1488 |
4.8471 |
3.7864 |
2.5203 |
2.1103 |
3.5200 |
4.1991 |
4.1954 |
3.4490 |
2.1575 |
1.1050 |
5.5817 |
6.2127 |
5.7647 |
4.3253 |
2.2449 |
5.2394 |
5.2358 |
4.2743 |
2.3741 |
|
Maximum atom distance is 8.4423Å
between atoms H15 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
128.303 |
|
C1 |
C7 |
C6 |
125.707 |
|
C1 |
C7 |
C8 |
114.983 |
|
C2 |
C1 |
C7 |
131.308 |
|
C2 |
C3 |
C4 |
125.740 |
|
C3 |
C4 |
C5 |
128.785 |
|
C4 |
C5 |
C6 |
130.556 |
|
C5 |
C6 |
C7 |
119.241 |
|
C5 |
C6 |
C12 |
114.983 |
|
C6 |
C7 |
C8 |
119.241 |
|
C6 |
C12 |
C11 |
131.308 |
|
C7 |
C6 |
C12 |
125.707 |
|
C7 |
C8 |
C9 |
130.556 |
|
C8 |
C9 |
C10 |
128.785 |
|
C9 |
C10 |
C11 |
125.740 |
|
C10 |
C11 |
C12 |
128.303 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H14 |
114.524 |
|
C2 |
C1 |
H13 |
113.852 |
|
C2 |
C3 |
H15 |
118.163 |
|
C3 |
C2 |
H14 |
117.025 |
|
C3 |
C4 |
H16 |
114.991 |
|
C4 |
C3 |
H15 |
115.949 |
|
C4 |
C5 |
H17 |
116.228 |
|
C5 |
C4 |
H16 |
116.221 |
|
C6 |
C5 |
H17 |
113.076 |
|
C6 |
C12 |
H22 |
114.831 |
|
C7 |
C1 |
H13 |
114.831 |
|
C7 |
C8 |
H18 |
113.076 |
|
C8 |
C9 |
H19 |
116.221 |
|
C9 |
C8 |
H18 |
116.228 |
|
C9 |
C10 |
H20 |
115.949 |
|
C10 |
C9 |
H19 |
114.991 |
|
C10 |
C11 |
H21 |
117.025 |
|
C11 |
C10 |
H20 |
118.163 |
|
C11 |
C12 |
H22 |
113.852 |
|
C12 |
C11 |
H21 |
114.524 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.