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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 C14H10 (Anthracene)
1Ag D2H
1910171554
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H INChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N
mPW1PW91/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
2.4713 |
1.4031 |
|
1.4031 |
0.0000 |
2.4713 |
| C2 |
0.0000 |
3.6490 |
0.7112 |
|
0.7112 |
0.0000 |
3.6490 |
| C3 |
0.0000 |
3.6490 |
-0.7112 |
|
-0.7112 |
0.0000 |
3.6490 |
| C4 |
0.0000 |
2.4713 |
-1.4031 |
|
-1.4031 |
0.0000 |
2.4713 |
| C5 |
0.0000 |
-2.4713 |
-1.4031 |
|
-1.4031 |
0.0000 |
-2.4713 |
| C6 |
0.0000 |
-3.6490 |
-0.7112 |
|
-0.7112 |
0.0000 |
-3.6490 |
| C7 |
0.0000 |
-3.6490 |
0.7112 |
|
0.7112 |
0.0000 |
-3.6490 |
| C8 |
0.0000 |
-2.4713 |
1.4031 |
|
1.4031 |
0.0000 |
-2.4713 |
| C9 |
0.0000 |
0.0000 |
1.3994 |
|
1.3994 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-1.3994 |
|
-1.3994 |
0.0000 |
0.0000 |
| C11 |
0.0000 |
1.2198 |
0.7195 |
|
0.7195 |
0.0000 |
1.2198 |
| C12 |
0.0000 |
1.2198 |
-0.7195 |
|
-0.7195 |
0.0000 |
1.2198 |
| C13 |
0.0000 |
-1.2198 |
-0.7195 |
|
-0.7195 |
0.0000 |
-1.2198 |
| C14 |
0.0000 |
-1.2198 |
0.7195 |
|
0.7195 |
0.0000 |
-1.2198 |
| H15 |
0.0000 |
2.4686 |
2.4893 |
|
2.4893 |
0.0000 |
2.4686 |
| H16 |
0.0000 |
4.5943 |
1.2443 |
|
1.2443 |
0.0000 |
4.5943 |
| H17 |
0.0000 |
4.5943 |
-1.2443 |
|
-1.2443 |
0.0000 |
4.5943 |
| H18 |
0.0000 |
2.4686 |
-2.4893 |
|
-2.4893 |
0.0000 |
2.4686 |
| H19 |
0.0000 |
-2.4686 |
-2.4893 |
|
-2.4893 |
0.0000 |
-2.4686 |
| H20 |
0.0000 |
-4.5943 |
-1.2443 |
|
-1.2443 |
0.0000 |
-4.5943 |
| H21 |
0.0000 |
-4.5943 |
1.2443 |
|
1.2443 |
0.0000 |
-4.5943 |
| H22 |
0.0000 |
-2.4686 |
2.4893 |
|
2.4893 |
0.0000 |
-2.4686 |
| H23 |
0.0000 |
0.0000 |
2.4865 |
|
2.4865 |
0.0000 |
0.0000 |
| H24 |
0.0000 |
0.0000 |
-2.4865 |
|
-2.4865 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
C11 |
C12 |
C13 |
C14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
H21 |
H22 |
H23 |
H24 |
| C1 |
|
1.3659 |
2.4201 |
2.8061 |
5.6837 |
6.4752 |
6.1593 |
4.9427 |
2.4713 |
3.7364 |
1.4260 |
2.4641 |
4.2579 |
3.7539 |
1.0862 |
2.1289 |
3.3935 |
3.8923 |
6.2892 |
7.5453 |
7.0674 |
5.0580 |
2.6984 |
4.6083 |
| C2 |
1.3659 |
|
1.4224 |
2.4201 |
6.4752 |
7.4353 |
7.2980 |
6.1593 |
3.7133 |
4.2154 |
2.4292 |
2.8192 |
5.0747 |
4.8688 |
2.1342 |
1.0853 |
2.1720 |
3.4112 |
6.9042 |
8.4721 |
8.2605 |
6.3708 |
4.0579 |
4.8518 |
| C3 |
2.4201 |
1.4224 |
|
1.3659 |
6.1593 |
7.2980 |
7.4353 |
6.4752 |
4.2154 |
3.7133 |
2.8192 |
2.4292 |
4.8688 |
5.0747 |
3.4112 |
2.1720 |
1.0853 |
2.1342 |
6.3708 |
8.2605 |
8.4721 |
6.9042 |
4.8518 |
4.0579 |
| C4 |
2.8061 |
2.4201 |
1.3659 |
| 4.9427 |
6.1593 |
6.4752 |
5.6837 |
3.7364 |
2.4713 |
2.4641 |
1.4260 |
3.7539 |
4.2579 |
3.8923 |
3.3935 |
2.1289 |
1.0862 |
5.0580 |
7.0674 |
7.5453 |
6.2892 |
4.6083 |
2.6984 |
| C5 |
5.6837 |
6.4752 |
6.1593 |
4.9427 |
|
1.3659 |
2.4201 |
2.8061 |
3.7364 |
2.4713 |
4.2579 |
3.7539 |
1.4260 |
2.4641 |
6.2892 |
7.5453 |
7.0674 |
5.0580 |
1.0862 |
2.1289 |
3.3935 |
3.8923 |
4.6083 |
2.6984 |
| C6 |
6.4752 |
7.4353 |
7.2980 |
6.1593 |
1.3659 |
|
1.4224 |
2.4201 |
4.2154 |
3.7133 |
5.0747 |
4.8688 |
2.4292 |
2.8192 |
6.9042 |
8.4721 |
8.2605 |
6.3708 |
2.1342 |
1.0853 |
2.1720 |
3.4112 |
4.8518 |
4.0579 |
| C7 |
6.1593 |
7.2980 |
7.4353 |
6.4752 |
2.4201 |
1.4224 |
|
1.3659 |
3.7133 |
4.2154 |
4.8688 |
5.0747 |
2.8192 |
2.4292 |
6.3708 |
8.2605 |
8.4721 |
6.9042 |
3.4112 |
2.1720 |
1.0853 |
2.1342 |
4.0579 |
4.8518 |
| C8 |
4.9427 |
6.1593 |
6.4752 |
5.6837 |
2.8061 |
2.4201 |
1.3659 |
| 2.4713 |
3.7364 |
3.7539 |
4.2579 |
2.4641 |
1.4260 |
5.0580 |
7.0674 |
7.5453 |
6.2892 |
3.8923 |
3.3935 |
2.1289 |
1.0862 |
2.6984 |
4.6083 |
| C9 |
2.4713 |
3.7133 |
4.2154 |
3.7364 |
3.7364 |
4.2154 |
3.7133 |
2.4713 |
| 2.7987 |
1.3965 |
2.4449 |
2.4449 |
1.3965 |
2.6985 |
4.5969 |
5.3006 |
4.6060 |
4.6060 |
5.3006 |
4.5969 |
2.6985 |
1.0871 |
3.8859 |
| C10 |
3.7364 |
4.2154 |
3.7133 |
2.4713 |
2.4713 |
3.7133 |
4.2154 |
3.7364 |
2.7987 |
| 2.4449 |
1.3965 |
1.3965 |
2.4449 |
4.6060 |
5.3006 |
4.5969 |
2.6985 |
2.6985 |
4.5969 |
5.3006 |
4.6060 |
3.8859 |
1.0871 |
| C11 |
1.4260 |
2.4292 |
2.8192 |
2.4641 |
4.2579 |
5.0747 |
4.8688 |
3.7539 |
1.3965 |
2.4449 |
|
1.4391 |
2.8325 |
2.4397 |
2.1660 |
3.4150 |
3.9043 |
3.4432 |
4.8889 |
6.1368 |
5.8377 |
4.0911 |
2.1471 |
3.4303 |
| C12 |
2.4641 |
2.8192 |
2.4292 |
1.4260 |
3.7539 |
4.8688 |
5.0747 |
4.2579 |
2.4449 |
1.3965 |
1.4391 |
| 2.4397 |
2.8325 |
3.4432 |
3.9043 |
3.4150 |
2.1660 |
4.0911 |
5.8377 |
6.1368 |
4.8889 |
3.4303 |
2.1471 |
| C13 |
4.2579 |
5.0747 |
4.8688 |
3.7539 |
1.4260 |
2.4292 |
2.8192 |
2.4641 |
2.4449 |
1.3965 |
2.8325 |
2.4397 |
|
1.4391 |
4.8889 |
6.1368 |
5.8377 |
4.0911 |
2.1660 |
3.4150 |
3.9043 |
3.4432 |
3.4303 |
2.1471 |
| C14 |
3.7539 |
4.8688 |
5.0747 |
4.2579 |
2.4641 |
2.8192 |
2.4292 |
1.4260 |
1.3965 |
2.4449 |
2.4397 |
2.8325 |
1.4391 |
| 4.0911 |
5.8377 |
6.1368 |
4.8889 |
3.4432 |
3.9043 |
3.4150 |
2.1660 |
2.1471 |
3.4303 |
| H15 |
1.0862 |
2.1342 |
3.4112 |
3.8923 |
6.2892 |
6.9042 |
6.3708 |
5.0580 |
2.6985 |
4.6060 |
2.1660 |
3.4432 |
4.8889 |
4.0911 |
| 2.4634 |
4.2963 |
4.9785 |
7.0116 |
7.9890 |
7.1718 |
4.9373 |
2.4686 |
5.5545 |
| H16 |
2.1289 |
1.0853 |
2.1720 |
3.3935 |
7.5453 |
8.4721 |
8.2605 |
7.0674 |
4.5969 |
5.3006 |
3.4150 |
3.9043 |
6.1368 |
5.8377 |
2.4634 |
| 2.4887 |
4.2963 |
7.9890 |
9.5196 |
9.1886 |
7.1718 |
4.7593 |
5.9183 |
| H17 |
3.3935 |
2.1720 |
1.0853 |
2.1289 |
7.0674 |
8.2605 |
8.4721 |
7.5453 |
5.3006 |
4.5969 |
3.9043 |
3.4150 |
5.8377 |
6.1368 |
4.2963 |
2.4887 |
| 2.4634 |
7.1718 |
9.1886 |
9.5196 |
7.9890 |
5.9183 |
4.7593 |
| H18 |
3.8923 |
3.4112 |
2.1342 |
1.0862 |
5.0580 |
6.3708 |
6.9042 |
6.2892 |
4.6060 |
2.6985 |
3.4432 |
2.1660 |
4.0911 |
4.8889 |
4.9785 |
4.2963 |
2.4634 |
| 4.9373 |
7.1718 |
7.9890 |
7.0116 |
5.5545 |
2.4686 |
| H19 |
6.2892 |
6.9042 |
6.3708 |
5.0580 |
1.0862 |
2.1342 |
3.4112 |
3.8923 |
4.6060 |
2.6985 |
4.8889 |
4.0911 |
2.1660 |
3.4432 |
7.0116 |
7.9890 |
7.1718 |
4.9373 |
| 2.4634 |
4.2963 |
4.9785 |
5.5545 |
2.4686 |
| H20 |
7.5453 |
8.4721 |
8.2605 |
7.0674 |
2.1289 |
1.0853 |
2.1720 |
3.3935 |
5.3006 |
4.5969 |
6.1368 |
5.8377 |
3.4150 |
3.9043 |
7.9890 |
9.5196 |
9.1886 |
7.1718 |
2.4634 |
| 2.4887 |
4.2963 |
5.9183 |
4.7593 |
| H21 |
7.0674 |
8.2605 |
8.4721 |
7.5453 |
3.3935 |
2.1720 |
1.0853 |
2.1289 |
4.5969 |
5.3006 |
5.8377 |
6.1368 |
3.9043 |
3.4150 |
7.1718 |
9.1886 |
9.5196 |
7.9890 |
4.2963 |
2.4887 |
| 2.4634 |
4.7593 |
5.9183 |
| H22 |
5.0580 |
6.3708 |
6.9042 |
6.2892 |
3.8923 |
3.4112 |
2.1342 |
1.0862 |
2.6985 |
4.6060 |
4.0911 |
4.8889 |
3.4432 |
2.1660 |
4.9373 |
7.1718 |
7.9890 |
7.0116 |
4.9785 |
4.2963 |
2.4634 |
| 2.4686 |
5.5545 |
| H23 |
2.6984 |
4.0579 |
4.8518 |
4.6083 |
4.6083 |
4.8518 |
4.0579 |
2.6984 |
1.0871 |
3.8859 |
2.1471 |
3.4303 |
3.4303 |
2.1471 |
2.4686 |
4.7593 |
5.9183 |
5.5545 |
5.5545 |
5.9183 |
4.7593 |
2.4686 |
| 4.9730 |
| H24 |
4.6083 |
4.8518 |
4.0579 |
2.6984 |
2.6984 |
4.0579 |
4.8518 |
4.6083 |
3.8859 |
1.0871 |
3.4303 |
2.1471 |
2.1471 |
3.4303 |
5.5545 |
5.9183 |
4.7593 |
2.4686 |
2.4686 |
4.7593 |
5.9183 |
5.5545 |
4.9730 |
|
Maximum atom distance is 9.5196Å
between atoms H16 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.434 |
|
C1 |
C11 |
C9 |
122.227 |
|
C1 |
C11 |
C12 |
118.642 |
|
C2 |
C1 |
C11 |
120.925 |
|
C2 |
C3 |
C4 |
120.434 |
|
C3 |
C4 |
C12 |
120.925 |
|
C4 |
C12 |
C10 |
122.227 |
|
C4 |
C12 |
C11 |
118.642 |
|
C5 |
C6 |
C7 |
120.434 |
|
C5 |
C13 |
C10 |
122.227 |
|
C5 |
C13 |
C14 |
118.642 |
|
C6 |
C5 |
C13 |
120.925 |
|
C6 |
C7 |
C8 |
120.434 |
|
C7 |
C8 |
C14 |
120.925 |
|
C8 |
C14 |
C9 |
122.227 |
|
C8 |
C14 |
C13 |
118.642 |
|
C9 |
C11 |
C12 |
119.132 |
|
C9 |
C14 |
C13 |
119.132 |
|
C10 |
C12 |
C11 |
119.132 |
|
C10 |
C13 |
C14 |
119.132 |
|
C11 |
C9 |
C14 |
121.737 |
|
C12 |
C10 |
C13 |
121.737 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H16 |
120.143 |
|
C2 |
C1 |
H15 |
120.576 |
|
C2 |
C3 |
H17 |
119.423 |
|
C3 |
C2 |
H16 |
119.423 |
|
C3 |
C4 |
H18 |
120.576 |
|
C4 |
C3 |
H17 |
120.143 |
|
C5 |
C6 |
H20 |
120.143 |
|
C6 |
C5 |
H19 |
120.576 |
|
C6 |
C7 |
H21 |
119.423 |
|
C7 |
C6 |
H20 |
119.423 |
|
C7 |
C8 |
H22 |
120.576 |
|
C8 |
C7 |
H21 |
120.143 |
|
C11 |
C1 |
H15 |
118.500 |
|
C11 |
C9 |
H23 |
119.132 |
|
C12 |
C4 |
H18 |
118.500 |
|
C12 |
C10 |
H24 |
119.132 |
|
C13 |
C5 |
H19 |
118.500 |
|
C13 |
C10 |
H24 |
119.132 |
|
C14 |
C8 |
H22 |
118.500 |
|
C14 |
C9 |
H23 |
119.132 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.