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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
HSEh1PBE/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5128 |
1.0690 |
-0.2061 |
|
1.0250 |
-1.5429 |
-0.2061 |
| C2 |
1.1380 |
2.3958 |
-0.6082 |
|
2.3621 |
-1.2064 |
-0.6082 |
| C3 |
-0.0305 |
3.0366 |
-0.3609 |
|
3.0362 |
-0.0568 |
-0.3609 |
| C4 |
-1.1380 |
2.4960 |
0.3846 |
|
2.5276 |
1.0658 |
0.3846 |
| C5 |
-1.4206 |
1.2004 |
0.6402 |
|
1.2408 |
1.3855 |
0.6402 |
| C6 |
-0.7355 |
-0.0024 |
0.1393 |
|
0.0188 |
0.7353 |
0.1393 |
| C7 |
0.7355 |
0.0024 |
0.1393 |
|
-0.0188 |
-0.7353 |
0.1393 |
| C8 |
1.4206 |
-1.2004 |
0.6402 |
|
-1.2408 |
-1.3855 |
0.6402 |
| C9 |
1.1380 |
-2.4960 |
0.3846 |
|
-2.5276 |
-1.0658 |
0.3846 |
| C10 |
0.0305 |
-3.0366 |
-0.3609 |
|
-3.0362 |
0.0568 |
-0.3609 |
| C11 |
-1.1380 |
-2.3958 |
-0.6082 |
|
-2.3621 |
1.2064 |
-0.6082 |
| C12 |
-1.5128 |
-1.0690 |
-0.2061 |
|
-1.0250 |
1.5429 |
-0.2061 |
| H13 |
2.5867 |
0.8828 |
-0.1942 |
|
0.8081 |
-2.6110 |
-0.1942 |
| H14 |
1.9216 |
2.9668 |
-1.1039 |
|
2.9104 |
-2.0061 |
-1.1039 |
| H15 |
-0.1184 |
4.0746 |
-0.6734 |
|
4.0763 |
0.0013 |
-0.6734 |
| H16 |
-1.8357 |
3.2295 |
0.7872 |
|
3.2809 |
1.7422 |
0.7872 |
| H17 |
-2.3004 |
0.9988 |
1.2508 |
|
1.0645 |
2.2707 |
1.2508 |
| H18 |
2.3004 |
-0.9988 |
1.2508 |
|
-1.0645 |
-2.2707 |
1.2508 |
| H19 |
1.8357 |
-3.2295 |
0.7872 |
|
-3.2809 |
-1.7422 |
0.7872 |
| H20 |
0.1184 |
-4.0746 |
-0.6734 |
|
-4.0763 |
-0.0013 |
-0.6734 |
| H21 |
-1.9216 |
-2.9668 |
-1.1039 |
|
-2.9104 |
2.0061 |
-1.1039 |
| H22 |
-2.5867 |
-0.8828 |
-0.1942 |
|
-0.8081 |
2.6110 |
-0.1942 |
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 |
|
1.4362 |
2.5055 |
3.0679 |
3.0558 |
2.5143 |
1.3642 |
2.4238 |
3.6329 |
4.3677 |
4.3810 |
3.7047 |
1.0900 |
2.1390 |
3.4515 |
4.1070 |
4.0826 |
2.6493 |
4.4235 |
5.3496 |
5.3748 |
4.5404 |
| C2 |
1.4362 |
|
1.3555 |
2.4852 |
3.0877 |
3.1337 |
2.5395 |
3.8172 |
4.9915 |
5.5496 |
5.3047 |
4.3810 |
2.1352 |
1.0890 |
2.0979 |
3.3890 |
4.1509 |
4.0411 |
5.8376 |
6.5505 |
6.1939 |
4.9793 |
| C3 |
2.5055 |
1.3555 |
|
1.4403 |
2.5111 |
3.1595 |
3.1691 |
4.5891 |
5.7035 |
6.0735 |
5.5496 |
4.3677 |
3.3936 |
2.0900 |
1.0876 |
2.1481 |
3.4500 |
4.9310 |
6.6381 |
7.1196 |
6.3379 |
4.6822 |
| C4 |
3.0679 |
2.4852 |
1.4403 |
|
1.3504 |
2.5424 |
3.1287 |
4.5028 |
5.4864 |
5.7035 |
4.9915 |
3.6329 |
4.1001 |
3.4350 |
2.1566 |
1.0895 |
2.0840 |
4.9786 |
6.4643 |
6.7727 |
5.7159 |
3.7215 |
| C5 |
3.0558 |
3.0877 |
2.5111 |
1.3504 |
|
1.4720 |
2.5170 |
3.7197 |
4.5028 |
4.5891 |
3.8172 |
2.4238 |
4.1055 |
4.1632 |
3.4178 |
2.0763 |
1.0898 |
4.3652 |
5.4999 |
5.6497 |
4.5452 |
2.5290 |
| C6 |
2.5143 |
3.1337 |
3.1595 |
2.5424 |
1.4720 |
|
1.4711 |
2.5170 |
3.1287 |
3.1691 |
2.5395 |
1.3642 |
3.4542 |
4.1740 |
4.2027 |
3.4749 |
2.1649 |
3.3831 |
4.1768 |
4.2394 |
3.4264 |
2.0768 |
| C7 |
1.3642 |
2.5395 |
3.1691 |
3.1287 |
2.5170 |
1.4711 |
|
1.4720 |
2.5424 |
3.1595 |
3.1337 |
2.5143 |
2.0768 |
3.4264 |
4.2394 |
4.1768 |
3.3831 |
2.1649 |
3.4749 |
4.2027 |
4.1740 |
3.4542 |
| C8 |
2.4238 |
3.8172 |
4.5891 |
4.5028 |
3.7197 |
2.5170 |
1.4720 |
|
1.3504 |
2.5111 |
3.0877 |
3.0558 |
2.5290 |
4.5452 |
5.6497 |
5.4999 |
4.3652 |
1.0898 |
2.0763 |
3.4178 |
4.1632 |
4.1055 |
| C9 |
3.6329 |
4.9915 |
5.7035 |
5.4864 |
4.5028 |
3.1287 |
2.5424 |
1.3504 |
|
1.4403 |
2.4852 |
3.0679 |
3.7215 |
5.7159 |
6.7727 |
6.4643 |
4.9786 |
2.0840 |
1.0895 |
2.1566 |
3.4350 |
4.1001 |
| C10 |
4.3677 |
5.5496 |
6.0735 |
5.7035 |
4.5891 |
3.1691 |
3.1595 |
2.5111 |
1.4403 |
|
1.3555 |
2.5055 |
4.6822 |
6.3379 |
7.1196 |
6.6381 |
4.9310 |
3.4500 |
2.1481 |
1.0876 |
2.0900 |
3.3936 |
| C11 |
4.3810 |
5.3047 |
5.5496 |
4.9915 |
3.8172 |
2.5395 |
3.1337 |
3.0877 |
2.4852 |
1.3555 |
|
1.4362 |
4.9793 |
6.1939 |
6.5505 |
5.8376 |
4.0411 |
4.1509 |
3.3890 |
2.0979 |
1.0890 |
2.1352 |
| C12 |
3.7047 |
4.3810 |
4.3677 |
3.6329 |
2.4238 |
1.3642 |
2.5143 |
3.0558 |
3.0679 |
2.5055 |
1.4362 |
| 4.5404 |
5.3748 |
5.3496 |
4.4235 |
2.6493 |
4.0826 |
4.1070 |
3.4515 |
2.1390 |
1.0900 |
| H13 |
1.0900 |
2.1352 |
3.3936 |
4.1001 |
4.1055 |
3.4542 |
2.0768 |
2.5290 |
3.7215 |
4.6822 |
4.9793 |
4.5404 |
| 2.3692 |
4.2112 |
5.1017 |
5.0975 |
2.3897 |
4.2940 |
5.5585 |
5.9977 |
5.4663 |
| H14 |
2.1390 |
1.0890 |
2.0900 |
3.4350 |
4.1632 |
4.1740 |
3.4264 |
4.5452 |
5.7159 |
6.3379 |
6.1939 |
5.3748 |
2.3692 |
| 2.3610 |
4.2147 |
5.2195 |
4.6276 |
6.4791 |
7.2813 |
7.0696 |
5.9977 |
| H15 |
3.4515 |
2.0979 |
1.0876 |
2.1566 |
3.4178 |
4.2027 |
4.2394 |
5.6497 |
6.7727 |
7.1196 |
6.5505 |
5.3496 |
4.2112 |
2.3610 |
| 2.4076 |
4.2336 |
5.9407 |
7.7007 |
8.1526 |
7.2813 |
5.5585 |
| H16 |
4.1070 |
3.3890 |
2.1481 |
1.0895 |
2.0763 |
3.4749 |
4.1768 |
5.4999 |
6.4643 |
6.6381 |
5.8376 |
4.4235 |
5.1017 |
4.2147 |
2.4076 |
| 2.3252 |
5.9331 |
7.4296 |
7.7007 |
6.4791 |
4.2940 |
| H17 |
4.0826 |
4.1509 |
3.4500 |
2.0840 |
1.0898 |
2.1649 |
3.3831 |
4.3652 |
4.9786 |
4.9310 |
4.0411 |
2.6493 |
5.0975 |
5.2195 |
4.2336 |
2.3252 |
| 5.0157 |
5.9331 |
5.9407 |
4.6276 |
2.3897 |
| H18 |
2.6493 |
4.0411 |
4.9310 |
4.9786 |
4.3652 |
3.3831 |
2.1649 |
1.0898 |
2.0840 |
3.4500 |
4.1509 |
4.0826 |
2.3897 |
4.6276 |
5.9407 |
5.9331 |
5.0157 |
| 2.3252 |
4.2336 |
5.2195 |
5.0975 |
| H19 |
4.4235 |
5.8376 |
6.6381 |
6.4643 |
5.4999 |
4.1768 |
3.4749 |
2.0763 |
1.0895 |
2.1481 |
3.3890 |
4.1070 |
4.2940 |
6.4791 |
7.7007 |
7.4296 |
5.9331 |
2.3252 |
| 2.4076 |
4.2147 |
5.1017 |
| H20 |
5.3496 |
6.5505 |
7.1196 |
6.7727 |
5.6497 |
4.2394 |
4.2027 |
3.4178 |
2.1566 |
1.0876 |
2.0979 |
3.4515 |
5.5585 |
7.2813 |
8.1526 |
7.7007 |
5.9407 |
4.2336 |
2.4076 |
| 2.3610 |
4.2112 |
| H21 |
5.3748 |
6.1939 |
6.3379 |
5.7159 |
4.5452 |
3.4264 |
4.1740 |
4.1632 |
3.4350 |
2.0900 |
1.0890 |
2.1390 |
5.9977 |
7.0696 |
7.2813 |
6.4791 |
4.6276 |
5.2195 |
4.2147 |
2.3610 |
| 2.3692 |
| H22 |
4.5404 |
4.9793 |
4.6822 |
3.7215 |
2.5290 |
2.0768 |
3.4542 |
4.1055 |
4.1001 |
3.3936 |
2.1352 |
1.0900 |
5.4663 |
5.9977 |
5.5585 |
4.2940 |
2.3897 |
5.0975 |
5.1017 |
4.2112 |
2.3692 |
|
Maximum atom distance is 8.1526Å
between atoms H15 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.634 |
|
C1 |
C7 |
C6 |
124.907 |
|
C1 |
C7 |
C8 |
117.378 |
|
C2 |
C1 |
C7 |
130.131 |
|
C2 |
C3 |
C4 |
125.443 |
|
C3 |
C4 |
C5 |
128.238 |
|
C4 |
C5 |
C6 |
128.471 |
|
C5 |
C6 |
C7 |
117.564 |
|
C5 |
C6 |
C12 |
117.378 |
|
C6 |
C7 |
C8 |
117.564 |
|
C6 |
C12 |
C11 |
130.131 |
|
C7 |
C6 |
C12 |
124.907 |
|
C7 |
C8 |
C9 |
128.471 |
|
C8 |
C9 |
C10 |
128.238 |
|
C9 |
C10 |
C11 |
125.443 |
|
C10 |
C11 |
C12 |
127.634 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H14 |
115.098 |
|
C2 |
C1 |
H13 |
114.703 |
|
C2 |
C3 |
H15 |
117.934 |
|
C3 |
C2 |
H14 |
117.097 |
|
C3 |
C4 |
H16 |
115.530 |
|
C4 |
C3 |
H15 |
116.409 |
|
C4 |
C5 |
H17 |
116.901 |
|
C5 |
C4 |
H16 |
116.231 |
|
C6 |
C5 |
H17 |
114.534 |
|
C6 |
C12 |
H22 |
115.154 |
|
C7 |
C1 |
H13 |
115.154 |
|
C7 |
C8 |
H18 |
114.534 |
|
C8 |
C9 |
H19 |
116.231 |
|
C9 |
C8 |
H18 |
116.901 |
|
C9 |
C10 |
H20 |
116.409 |
|
C10 |
C9 |
H19 |
115.530 |
|
C10 |
C11 |
H21 |
117.097 |
|
C11 |
C10 |
H20 |
117.934 |
|
C11 |
C12 |
H22 |
114.703 |
|
C12 |
C11 |
H21 |
115.098 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.