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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/cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5160 |
1.0857 |
-0.2009 |
|
1.0615 |
-1.5330 |
-0.2009 |
| C2 |
1.1495 |
2.4165 |
-0.5837 |
|
2.3980 |
-1.1877 |
-0.5837 |
| C3 |
-0.0320 |
3.0589 |
-0.3520 |
|
3.0590 |
-0.0165 |
-0.3520 |
| C4 |
-1.1495 |
2.5063 |
0.3653 |
|
2.5242 |
1.1096 |
0.3653 |
| C5 |
-1.4282 |
1.2018 |
0.6208 |
|
1.2243 |
1.4089 |
0.6208 |
| C6 |
-0.7347 |
-0.0052 |
0.1389 |
|
0.0065 |
0.7347 |
0.1389 |
| C7 |
0.7347 |
0.0052 |
0.1389 |
|
-0.0065 |
-0.7347 |
0.1389 |
| C8 |
1.4282 |
-1.2018 |
0.6208 |
|
-1.2243 |
-1.4089 |
0.6208 |
| C9 |
1.1495 |
-2.5063 |
0.3653 |
|
-2.5242 |
-1.1096 |
0.3653 |
| C10 |
0.0320 |
-3.0589 |
-0.3520 |
|
-3.0590 |
0.0165 |
-0.3520 |
| C11 |
-1.1495 |
-2.4165 |
-0.5837 |
|
-2.3980 |
1.1877 |
-0.5837 |
| C12 |
-1.5160 |
-1.0857 |
-0.2009 |
|
-1.0615 |
1.5330 |
-0.2009 |
| H13 |
2.5926 |
0.8884 |
-0.2050 |
|
0.8472 |
-2.6063 |
-0.2050 |
| H14 |
1.9477 |
3.0020 |
-1.0481 |
|
2.9707 |
-1.9951 |
-1.0481 |
| H15 |
-0.1088 |
4.1078 |
-0.6449 |
|
4.1090 |
0.0436 |
-0.6449 |
| H16 |
-1.8696 |
3.2340 |
0.7516 |
|
3.2632 |
1.8180 |
0.7516 |
| H17 |
-2.3231 |
0.9972 |
1.2162 |
|
1.0339 |
2.3069 |
1.2162 |
| H18 |
2.3231 |
-0.9972 |
1.2162 |
|
-1.0339 |
-2.3069 |
1.2162 |
| H19 |
1.8696 |
-3.2340 |
0.7516 |
|
-3.2632 |
-1.8180 |
0.7516 |
| H20 |
0.1088 |
-4.1078 |
-0.6449 |
|
-4.1090 |
-0.0436 |
-0.6449 |
| H21 |
-1.9477 |
-3.0020 |
-1.0481 |
|
-2.9707 |
1.9951 |
-1.0481 |
| H22 |
-2.5926 |
-0.8884 |
-0.2050 |
|
-0.8472 |
2.6063 |
-0.2050 |
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 |
|
1.4325 |
2.5125 |
3.0730 |
3.0589 |
2.5241 |
1.3760 |
2.4322 |
3.6548 |
4.4048 |
4.4178 |
3.7293 |
1.0945 |
2.1393 |
3.4598 |
4.1212 |
4.0932 |
2.6454 |
4.4376 |
5.3990 |
5.4244 |
4.5582 |
| C2 |
1.4325 |
|
1.3647 |
2.4888 |
3.0937 |
3.1523 |
2.5512 |
3.8237 |
5.0135 |
5.5931 |
5.3520 |
4.4178 |
2.1356 |
1.0935 |
2.1090 |
3.4009 |
4.1609 |
4.0337 |
5.8506 |
6.6071 |
6.2585 |
5.0069 |
| C3 |
2.5125 |
1.3647 |
|
1.4382 |
2.5188 |
3.1817 |
3.1866 |
4.6079 |
5.7343 |
6.1182 |
5.5931 |
4.4048 |
3.4090 |
2.0993 |
1.0918 |
2.1506 |
3.4581 |
4.9455 |
6.6659 |
7.1741 |
6.3945 |
4.7074 |
| C4 |
3.0730 |
2.4888 |
1.4382 |
|
1.3582 |
2.5555 |
3.1396 |
4.5233 |
5.5147 |
5.7343 |
5.0135 |
3.6548 |
4.1165 |
3.4404 |
2.1606 |
1.0942 |
2.0926 |
5.0057 |
6.4973 |
6.8081 |
5.7425 |
3.7325 |
| C5 |
3.0589 |
3.0937 |
2.5188 |
1.3582 |
|
1.4731 |
2.5184 |
3.7331 |
4.5233 |
4.6079 |
3.8237 |
2.4322 |
4.1166 |
4.1741 |
3.4333 |
2.0837 |
1.0942 |
4.3889 |
5.5289 |
5.6707 |
4.5528 |
2.5312 |
| C6 |
2.5241 |
3.1523 |
3.1817 |
2.5555 |
1.4731 |
|
1.4695 |
2.5184 |
3.1396 |
3.1866 |
2.5512 |
1.3760 |
3.4623 |
4.2009 |
4.2335 |
3.4865 |
2.1652 |
3.3904 |
4.1932 |
4.2612 |
3.4441 |
2.0857 |
| C7 |
1.3760 |
2.5512 |
3.1866 |
3.1396 |
2.5184 |
1.4695 |
|
1.4731 |
2.5555 |
3.1817 |
3.1523 |
2.5241 |
2.0857 |
3.4441 |
4.2612 |
4.1932 |
3.3904 |
2.1652 |
3.4865 |
4.2335 |
4.2009 |
3.4623 |
| C8 |
2.4322 |
3.8237 |
4.6079 |
4.5233 |
3.7331 |
2.5184 |
1.4731 |
|
1.3582 |
2.5188 |
3.0937 |
3.0589 |
2.5312 |
4.5528 |
5.6707 |
5.5289 |
4.3889 |
1.0942 |
2.0837 |
3.4333 |
4.1741 |
4.1166 |
| C9 |
3.6548 |
5.0135 |
5.7343 |
5.5147 |
4.5233 |
3.1396 |
2.5555 |
1.3582 |
|
1.4382 |
2.4888 |
3.0730 |
3.7325 |
5.7425 |
6.8081 |
6.4973 |
5.0057 |
2.0926 |
1.0942 |
2.1606 |
3.4404 |
4.1165 |
| C10 |
4.4048 |
5.5931 |
6.1182 |
5.7343 |
4.6079 |
3.1866 |
3.1817 |
2.5188 |
1.4382 |
|
1.3647 |
2.5125 |
4.7074 |
6.3945 |
7.1741 |
6.6659 |
4.9455 |
3.4581 |
2.1506 |
1.0918 |
2.0993 |
3.4090 |
| C11 |
4.4178 |
5.3520 |
5.5931 |
5.0135 |
3.8237 |
2.5512 |
3.1523 |
3.0937 |
2.4888 |
1.3647 |
|
1.4325 |
5.0069 |
6.2585 |
6.6071 |
5.8506 |
4.0337 |
4.1609 |
3.4009 |
2.1090 |
1.0935 |
2.1356 |
| C12 |
3.7293 |
4.4178 |
4.4048 |
3.6548 |
2.4322 |
1.3760 |
2.5241 |
3.0589 |
3.0730 |
2.5125 |
1.4325 |
| 4.5582 |
5.4244 |
5.3990 |
4.4376 |
2.6454 |
4.0932 |
4.1212 |
3.4598 |
2.1393 |
1.0945 |
| H13 |
1.0945 |
2.1356 |
3.4090 |
4.1165 |
4.1166 |
3.4623 |
2.0857 |
2.5312 |
3.7325 |
4.7074 |
5.0069 |
4.5582 |
| 2.3652 |
4.2256 |
5.1310 |
5.1181 |
2.3766 |
4.2933 |
5.5968 |
6.0382 |
5.4811 |
| H14 |
2.1393 |
1.0935 |
2.0993 |
3.4404 |
4.1741 |
4.2009 |
3.4441 |
4.5528 |
5.7425 |
6.3945 |
6.2585 |
5.4244 |
2.3652 |
| 2.3696 |
4.2267 |
5.2332 |
4.6111 |
6.4910 |
7.3549 |
7.1570 |
6.0382 |
| H15 |
3.4598 |
2.1090 |
1.0918 |
2.1606 |
3.4333 |
4.2335 |
4.2612 |
5.6707 |
6.8081 |
7.1741 |
6.6071 |
5.3990 |
4.2256 |
2.3696 |
| 2.4112 |
4.2476 |
5.9531 |
7.7309 |
8.2185 |
7.3549 |
5.5968 |
| H16 |
4.1212 |
3.4009 |
2.1506 |
1.0942 |
2.0837 |
3.4865 |
4.1932 |
5.5289 |
6.4973 |
6.6659 |
5.8506 |
4.4376 |
5.1310 |
4.2267 |
2.4112 |
| 2.3291 |
5.9747 |
7.4710 |
7.7309 |
6.4910 |
4.2933 |
| H17 |
4.0932 |
4.1609 |
3.4581 |
2.0926 |
1.0942 |
2.1652 |
3.3904 |
4.3889 |
5.0057 |
4.9455 |
4.0337 |
2.6454 |
5.1181 |
5.2332 |
4.2476 |
2.3291 |
| 5.0561 |
5.9747 |
5.9531 |
4.6111 |
2.3766 |
| H18 |
2.6454 |
4.0337 |
4.9455 |
5.0057 |
4.3889 |
3.3904 |
2.1652 |
1.0942 |
2.0926 |
3.4581 |
4.1609 |
4.0932 |
2.3766 |
4.6111 |
5.9531 |
5.9747 |
5.0561 |
| 2.3291 |
4.2476 |
5.2332 |
5.1181 |
| H19 |
4.4376 |
5.8506 |
6.6659 |
6.4973 |
5.5289 |
4.1932 |
3.4865 |
2.0837 |
1.0942 |
2.1506 |
3.4009 |
4.1212 |
4.2933 |
6.4910 |
7.7309 |
7.4710 |
5.9747 |
2.3291 |
| 2.4112 |
4.2267 |
5.1310 |
| H20 |
5.3990 |
6.6071 |
7.1741 |
6.8081 |
5.6707 |
4.2612 |
4.2335 |
3.4333 |
2.1606 |
1.0918 |
2.1090 |
3.4598 |
5.5968 |
7.3549 |
8.2185 |
7.7309 |
5.9531 |
4.2476 |
2.4112 |
| 2.3696 |
4.2256 |
| H21 |
5.4244 |
6.2585 |
6.3945 |
5.7425 |
4.5528 |
3.4441 |
4.2009 |
4.1741 |
3.4404 |
2.0993 |
1.0935 |
2.1393 |
6.0382 |
7.1570 |
7.3549 |
6.4910 |
4.6111 |
5.2332 |
4.2267 |
2.3696 |
| 2.3652 |
| H22 |
4.5582 |
5.0069 |
4.7074 |
3.7325 |
2.5312 |
2.0857 |
3.4623 |
4.1166 |
4.1165 |
3.4090 |
2.1356 |
1.0945 |
5.4811 |
6.0382 |
5.5968 |
4.2933 |
2.3766 |
5.1181 |
5.1310 |
4.2256 |
2.3652 |
|
Maximum atom distance is 8.2185Å
between atoms H15 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
127.838 |
|
C1 |
C7 |
C6 |
124.980 |
|
C1 |
C7 |
C8 |
117.188 |
|
C2 |
C1 |
C7 |
130.564 |
|
C2 |
C3 |
C4 |
125.206 |
|
C3 |
C4 |
C5 |
128.483 |
|
C4 |
C5 |
C6 |
128.963 |
|
C5 |
C6 |
C7 |
117.710 |
|
C5 |
C6 |
C12 |
117.188 |
|
C6 |
C7 |
C8 |
117.710 |
|
C6 |
C12 |
C11 |
130.564 |
|
C7 |
C6 |
C12 |
124.980 |
|
C7 |
C8 |
C9 |
128.963 |
|
C8 |
C9 |
C10 |
128.483 |
|
C9 |
C10 |
C11 |
125.206 |
|
C10 |
C11 |
C12 |
127.838 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H14 |
115.102 |
|
C2 |
C1 |
H13 |
114.714 |
|
C2 |
C3 |
H15 |
117.879 |
|
C3 |
C2 |
H14 |
116.878 |
|
C3 |
C4 |
H16 |
115.586 |
|
C4 |
C3 |
H15 |
116.634 |
|
C4 |
C5 |
H17 |
116.732 |
|
C5 |
C4 |
H16 |
115.930 |
|
C6 |
C5 |
H17 |
114.194 |
|
C6 |
C12 |
H22 |
114.700 |
|
C7 |
C1 |
H13 |
114.700 |
|
C7 |
C8 |
H18 |
114.194 |
|
C8 |
C9 |
H19 |
115.930 |
|
C9 |
C8 |
H18 |
116.732 |
|
C9 |
C10 |
H20 |
116.634 |
|
C10 |
C9 |
H19 |
115.586 |
|
C10 |
C11 |
H21 |
116.878 |
|
C11 |
C10 |
H20 |
117.879 |
|
C11 |
C12 |
H22 |
114.714 |
|
C12 |
C11 |
H21 |
115.102 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.