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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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Geometry for C10H8 (naphthalene)
1Ag D2H
1910171554
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H INChIKey=UFWIBTONFRDIAS-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2424 |
1.4006 |
|
1.4006 |
0.0000 |
1.2424 |
| C2 |
0.0000 |
2.4297 |
0.7073 |
|
0.7073 |
0.0000 |
2.4297 |
| C3 |
0.0000 |
2.4297 |
-0.7073 |
|
-0.7073 |
0.0000 |
2.4297 |
| C4 |
0.0000 |
1.2424 |
-1.4006 |
|
-1.4006 |
0.0000 |
1.2424 |
| C5 |
0.0000 |
-1.2424 |
-1.4006 |
|
-1.4006 |
0.0000 |
-1.2424 |
| C6 |
0.0000 |
-2.4297 |
-0.7073 |
|
-0.7073 |
0.0000 |
-2.4297 |
| C7 |
0.0000 |
-2.4297 |
0.7073 |
|
0.7073 |
0.0000 |
-2.4297 |
| C8 |
0.0000 |
-1.2424 |
1.4006 |
|
1.4006 |
0.0000 |
-1.2424 |
| C9 |
0.0000 |
0.0000 |
0.7153 |
|
0.7153 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7153 |
|
-0.7153 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2395 |
2.4886 |
|
2.4886 |
0.0000 |
1.2395 |
| H12 |
0.0000 |
3.3748 |
1.2444 |
|
1.2444 |
0.0000 |
3.3748 |
| H13 |
0.0000 |
3.3748 |
-1.2444 |
|
-1.2444 |
0.0000 |
3.3748 |
| H14 |
0.0000 |
1.2395 |
-2.4886 |
|
-2.4886 |
0.0000 |
1.2395 |
| H15 |
0.0000 |
-1.2395 |
-2.4886 |
|
-2.4886 |
0.0000 |
-1.2395 |
| H16 |
0.0000 |
-3.3748 |
-1.2444 |
|
-1.2444 |
0.0000 |
-3.3748 |
| H17 |
0.0000 |
-3.3748 |
1.2444 |
|
1.2444 |
0.0000 |
-3.3748 |
| H18 |
0.0000 |
-1.2395 |
2.4886 |
|
2.4886 |
0.0000 |
-1.2395 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3749 |
2.4193 |
2.8011 |
3.7443 |
4.2340 |
3.7369 |
2.4847 |
1.4188 |
2.4536 |
1.0880 |
2.1381 |
3.3975 |
3.8891 |
4.6136 |
5.3211 |
4.6198 |
2.7099 |
| C2 |
1.3749 |
|
1.4146 |
2.4193 |
4.2340 |
5.0611 |
4.8594 |
3.7369 |
2.4297 |
2.8155 |
2.1423 |
1.0871 |
2.1685 |
3.4103 |
4.8658 |
6.1238 |
5.8293 |
4.0787 |
| C3 |
2.4193 |
1.4146 |
|
1.3749 |
3.7369 |
4.8594 |
5.0611 |
4.2340 |
2.8155 |
2.4297 |
3.4103 |
2.1685 |
1.0871 |
2.1423 |
4.0787 |
5.8293 |
6.1238 |
4.8658 |
| C4 |
2.8011 |
2.4193 |
1.3749 |
| 2.4847 |
3.7369 |
4.2340 |
3.7443 |
2.4536 |
1.4188 |
3.8891 |
3.3975 |
2.1381 |
1.0880 |
2.7099 |
4.6198 |
5.3211 |
4.6136 |
| C5 |
3.7443 |
4.2340 |
3.7369 |
2.4847 |
|
1.3749 |
2.4193 |
2.8011 |
2.4536 |
1.4188 |
4.6136 |
5.3211 |
4.6198 |
2.7099 |
1.0880 |
2.1381 |
3.3975 |
3.8891 |
| C6 |
4.2340 |
5.0611 |
4.8594 |
3.7369 |
1.3749 |
|
1.4146 |
2.4193 |
2.8155 |
2.4297 |
4.8658 |
6.1238 |
5.8293 |
4.0787 |
2.1423 |
1.0871 |
2.1685 |
3.4103 |
| C7 |
3.7369 |
4.8594 |
5.0611 |
4.2340 |
2.4193 |
1.4146 |
|
1.3749 |
2.4297 |
2.8155 |
4.0787 |
5.8293 |
6.1238 |
4.8658 |
3.4103 |
2.1685 |
1.0871 |
2.1423 |
| C8 |
2.4847 |
3.7369 |
4.2340 |
3.7443 |
2.8011 |
2.4193 |
1.3749 |
|
1.4188 |
2.4536 |
2.7099 |
4.6198 |
5.3211 |
4.6136 |
3.8891 |
3.3975 |
2.1381 |
1.0880 |
| C9 |
1.4188 |
2.4297 |
2.8155 |
2.4536 |
2.4536 |
2.8155 |
2.4297 |
1.4188 |
|
1.4306 |
2.1635 |
3.4160 |
3.9025 |
3.4353 |
3.4353 |
3.9025 |
3.4160 |
2.1635 |
| C10 |
2.4536 |
2.8155 |
2.4297 |
1.4188 |
1.4188 |
2.4297 |
2.8155 |
2.4536 |
1.4306 |
| 3.4353 |
3.9025 |
3.4160 |
2.1635 |
2.1635 |
3.4160 |
3.9025 |
3.4353 |
| H11 |
1.0880 |
2.1423 |
3.4103 |
3.8891 |
4.6136 |
4.8658 |
4.0787 |
2.7099 |
2.1635 |
3.4353 |
| 2.4714 |
4.3005 |
4.9772 |
5.5603 |
5.9352 |
4.7791 |
2.4790 |
| H12 |
2.1381 |
1.0871 |
2.1685 |
3.3975 |
5.3211 |
6.1238 |
5.8293 |
4.6198 |
3.4160 |
3.9025 |
2.4714 |
| 2.4888 |
4.3005 |
5.9352 |
7.1938 |
6.7496 |
4.7791 |
| H13 |
3.3975 |
2.1685 |
1.0871 |
2.1381 |
4.6198 |
5.8293 |
6.1238 |
5.3211 |
3.9025 |
3.4160 |
4.3005 |
2.4888 |
| 2.4714 |
4.7791 |
6.7496 |
7.1938 |
5.9352 |
| H14 |
3.8891 |
3.4103 |
2.1423 |
1.0880 |
2.7099 |
4.0787 |
4.8658 |
4.6136 |
3.4353 |
2.1635 |
4.9772 |
4.3005 |
2.4714 |
| 2.4790 |
4.7791 |
5.9352 |
5.5603 |
| H15 |
4.6136 |
4.8658 |
4.0787 |
2.7099 |
1.0880 |
2.1423 |
3.4103 |
3.8891 |
3.4353 |
2.1635 |
5.5603 |
5.9352 |
4.7791 |
2.4790 |
| 2.4714 |
4.3005 |
4.9772 |
| H16 |
5.3211 |
6.1238 |
5.8293 |
4.6198 |
2.1381 |
1.0871 |
2.1685 |
3.3975 |
3.9025 |
3.4160 |
5.9352 |
7.1938 |
6.7496 |
4.7791 |
2.4714 |
| 2.4888 |
4.3005 |
| H17 |
4.6198 |
5.8293 |
6.1238 |
5.3211 |
3.3975 |
2.1685 |
1.0871 |
2.1381 |
3.4160 |
3.9025 |
4.7791 |
6.7496 |
7.1938 |
5.9352 |
4.3005 |
2.4888 |
| 2.4714 |
| H18 |
2.7099 |
4.0787 |
4.8658 |
4.6136 |
3.8891 |
3.4103 |
2.1423 |
1.0880 |
2.1635 |
3.4353 |
2.4790 |
4.7791 |
5.9352 |
5.5603 |
4.9772 |
4.3005 |
2.4714 |
|
Maximum atom distance is 7.1938Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.280 |
|
C1 |
C9 |
C8 |
122.241 |
|
C1 |
C9 |
C10 |
118.880 |
|
C2 |
C1 |
C9 |
120.840 |
|
C2 |
C3 |
C4 |
120.280 |
|
C3 |
C4 |
C10 |
120.840 |
|
C4 |
C10 |
C5 |
122.241 |
|
C4 |
C10 |
C9 |
118.880 |
|
C5 |
C6 |
C7 |
120.280 |
|
C5 |
C10 |
C9 |
118.880 |
|
C6 |
C5 |
C10 |
120.840 |
|
C6 |
C7 |
C8 |
120.280 |
|
C7 |
C8 |
C9 |
120.840 |
|
C8 |
C9 |
C10 |
118.880 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.111 |
|
C2 |
C1 |
H11 |
120.432 |
|
C2 |
C3 |
H13 |
119.609 |
|
C3 |
C2 |
H12 |
119.609 |
|
C3 |
C4 |
H14 |
120.432 |
|
C4 |
C3 |
H13 |
120.111 |
|
C5 |
C6 |
H16 |
120.111 |
|
C6 |
C5 |
H15 |
120.432 |
|
C6 |
C7 |
H17 |
119.609 |
|
C7 |
C6 |
H16 |
119.609 |
|
C7 |
C8 |
H18 |
120.432 |
|
C8 |
C7 |
H17 |
120.111 |
|
C9 |
C1 |
H11 |
118.728 |
|
C9 |
C8 |
H18 |
118.728 |
|
C10 |
C4 |
H14 |
118.728 |
|
C10 |
C5 |
H15 |
118.728 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.