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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
PBEPBE/Def2TZVPP
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2442 |
1.4036 |
|
1.4036 |
0.0000 |
1.2442 |
| C2 |
0.0000 |
2.4353 |
0.7079 |
|
0.7079 |
0.0000 |
2.4353 |
| C3 |
0.0000 |
2.4353 |
-0.7079 |
|
-0.7079 |
0.0000 |
2.4353 |
| C4 |
0.0000 |
1.2442 |
-1.4036 |
|
-1.4036 |
0.0000 |
1.2442 |
| C5 |
0.0000 |
-1.2442 |
-1.4036 |
|
-1.4036 |
0.0000 |
-1.2442 |
| C6 |
0.0000 |
-2.4353 |
-0.7079 |
|
-0.7079 |
0.0000 |
-2.4353 |
| C7 |
0.0000 |
-2.4353 |
0.7079 |
|
0.7079 |
0.0000 |
-2.4353 |
| C8 |
0.0000 |
-1.2442 |
1.4036 |
|
1.4036 |
0.0000 |
-1.2442 |
| C9 |
0.0000 |
0.0000 |
0.7180 |
|
0.7180 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7180 |
|
-0.7180 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2417 |
2.4956 |
|
2.4956 |
0.0000 |
1.2417 |
| H12 |
0.0000 |
3.3836 |
1.2473 |
|
1.2473 |
0.0000 |
3.3836 |
| H13 |
0.0000 |
3.3836 |
-1.2473 |
|
-1.2473 |
0.0000 |
3.3836 |
| H14 |
0.0000 |
1.2417 |
-2.4956 |
|
-2.4956 |
0.0000 |
1.2417 |
| H15 |
0.0000 |
-1.2417 |
-2.4956 |
|
-2.4956 |
0.0000 |
-1.2417 |
| H16 |
0.0000 |
-3.3836 |
-1.2473 |
|
-1.2473 |
0.0000 |
-3.3836 |
| H17 |
0.0000 |
-3.3836 |
1.2473 |
|
1.2473 |
0.0000 |
-3.3836 |
| H18 |
0.0000 |
-1.2417 |
2.4956 |
|
2.4956 |
0.0000 |
-1.2417 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3794 |
2.4244 |
2.8073 |
3.7514 |
4.2423 |
3.7447 |
2.4883 |
1.4206 |
2.4595 |
1.0919 |
2.1451 |
3.4066 |
3.8992 |
4.6243 |
5.3332 |
4.6304 |
2.7152 |
| C2 |
1.3794 |
|
1.4159 |
2.4244 |
4.2423 |
5.0722 |
4.8706 |
3.7447 |
2.4353 |
2.8220 |
2.1495 |
1.0909 |
2.1731 |
3.4187 |
4.8768 |
6.1386 |
5.8438 |
4.0886 |
| C3 |
2.4244 |
1.4159 |
|
1.3794 |
3.7447 |
4.8706 |
5.0722 |
4.2423 |
2.8220 |
2.4353 |
3.4187 |
2.1731 |
1.0909 |
2.1495 |
4.0886 |
5.8438 |
6.1386 |
4.8768 |
| C4 |
2.8073 |
2.4244 |
1.3794 |
| 2.4883 |
3.7447 |
4.2423 |
3.7514 |
2.4595 |
1.4206 |
3.8992 |
3.4066 |
2.1451 |
1.0919 |
2.7152 |
4.6304 |
5.3332 |
4.6243 |
| C5 |
3.7514 |
4.2423 |
3.7447 |
2.4883 |
|
1.3794 |
2.4244 |
2.8073 |
2.4595 |
1.4206 |
4.6243 |
5.3332 |
4.6304 |
2.7152 |
1.0919 |
2.1451 |
3.4066 |
3.8992 |
| C6 |
4.2423 |
5.0722 |
4.8706 |
3.7447 |
1.3794 |
|
1.4159 |
2.4244 |
2.8220 |
2.4353 |
4.8768 |
6.1386 |
5.8438 |
4.0886 |
2.1495 |
1.0909 |
2.1731 |
3.4187 |
| C7 |
3.7447 |
4.8706 |
5.0722 |
4.2423 |
2.4244 |
1.4159 |
|
1.3794 |
2.4353 |
2.8220 |
4.0886 |
5.8438 |
6.1386 |
4.8768 |
3.4187 |
2.1731 |
1.0909 |
2.1495 |
| C8 |
2.4883 |
3.7447 |
4.2423 |
3.7514 |
2.8073 |
2.4244 |
1.3794 |
|
1.4206 |
2.4595 |
2.7152 |
4.6304 |
5.3332 |
4.6243 |
3.8992 |
3.4066 |
2.1451 |
1.0919 |
| C9 |
1.4206 |
2.4353 |
2.8220 |
2.4595 |
2.4595 |
2.8220 |
2.4353 |
1.4206 |
|
1.4359 |
2.1684 |
3.4247 |
3.9129 |
3.4451 |
3.4451 |
3.9129 |
3.4247 |
2.1684 |
| C10 |
2.4595 |
2.8220 |
2.4353 |
1.4206 |
1.4206 |
2.4353 |
2.8220 |
2.4595 |
1.4359 |
| 3.4451 |
3.9129 |
3.4247 |
2.1684 |
2.1684 |
3.4247 |
3.9129 |
3.4451 |
| H11 |
1.0919 |
2.1495 |
3.4187 |
3.8992 |
4.6243 |
4.8768 |
4.0886 |
2.7152 |
2.1684 |
3.4451 |
| 2.4790 |
4.3124 |
4.9912 |
5.5749 |
5.9500 |
4.7908 |
2.4835 |
| H12 |
2.1451 |
1.0909 |
2.1731 |
3.4066 |
5.3332 |
6.1386 |
5.8438 |
4.6304 |
3.4247 |
3.9129 |
2.4790 |
| 2.4947 |
4.3124 |
5.9500 |
7.2123 |
6.7671 |
4.7908 |
| H13 |
3.4066 |
2.1731 |
1.0909 |
2.1451 |
4.6304 |
5.8438 |
6.1386 |
5.3332 |
3.9129 |
3.4247 |
4.3124 |
2.4947 |
| 2.4790 |
4.7908 |
6.7671 |
7.2123 |
5.9500 |
| H14 |
3.8992 |
3.4187 |
2.1495 |
1.0919 |
2.7152 |
4.0886 |
4.8768 |
4.6243 |
3.4451 |
2.1684 |
4.9912 |
4.3124 |
2.4790 |
| 2.4835 |
4.7908 |
5.9500 |
5.5749 |
| H15 |
4.6243 |
4.8768 |
4.0886 |
2.7152 |
1.0919 |
2.1495 |
3.4187 |
3.8992 |
3.4451 |
2.1684 |
5.5749 |
5.9500 |
4.7908 |
2.4835 |
| 2.4790 |
4.3124 |
4.9912 |
| H16 |
5.3332 |
6.1386 |
5.8438 |
4.6304 |
2.1451 |
1.0909 |
2.1731 |
3.4066 |
3.9129 |
3.4247 |
5.9500 |
7.2123 |
6.7671 |
4.7908 |
2.4790 |
| 2.4947 |
4.3124 |
| H17 |
4.6304 |
5.8438 |
6.1386 |
5.3332 |
3.4066 |
2.1731 |
1.0909 |
2.1451 |
3.4247 |
3.9129 |
4.7908 |
6.7671 |
7.2123 |
5.9500 |
4.3124 |
2.4947 |
| 2.4790 |
| H18 |
2.7152 |
4.0886 |
4.8768 |
4.6243 |
3.8992 |
3.4187 |
2.1495 |
1.0919 |
2.1684 |
3.4451 |
2.4835 |
4.7908 |
5.9500 |
5.5749 |
4.9912 |
4.3124 |
2.4790 |
|
Maximum atom distance is 7.2123Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.288 |
|
C1 |
C9 |
C8 |
122.279 |
|
C1 |
C9 |
C10 |
118.860 |
|
C2 |
C1 |
C9 |
120.852 |
|
C2 |
C3 |
C4 |
120.288 |
|
C3 |
C4 |
C10 |
120.852 |
|
C4 |
C10 |
C5 |
122.279 |
|
C4 |
C10 |
C9 |
118.860 |
|
C5 |
C6 |
C7 |
120.288 |
|
C5 |
C10 |
C9 |
118.860 |
|
C6 |
C5 |
C10 |
120.852 |
|
C6 |
C7 |
C8 |
120.288 |
|
C7 |
C8 |
C9 |
120.852 |
|
C8 |
C9 |
C10 |
118.860 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.080 |
|
C2 |
C1 |
H11 |
120.416 |
|
C2 |
C3 |
H13 |
119.632 |
|
C3 |
C2 |
H12 |
119.632 |
|
C3 |
C4 |
H14 |
120.416 |
|
C4 |
C3 |
H13 |
120.080 |
|
C5 |
C6 |
H16 |
120.080 |
|
C6 |
C5 |
H15 |
120.416 |
|
C6 |
C7 |
H17 |
119.632 |
|
C7 |
C6 |
H16 |
119.632 |
|
C7 |
C8 |
H18 |
120.416 |
|
C8 |
C7 |
H17 |
120.080 |
|
C9 |
C1 |
H11 |
118.732 |
|
C9 |
C8 |
H18 |
118.732 |
|
C10 |
C4 |
H14 |
118.732 |
|
C10 |
C5 |
H15 |
118.732 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.