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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
B3LYP/CEP-121G*
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2520 |
1.4117 |
|
1.4117 |
0.0000 |
1.2520 |
| C2 |
0.0000 |
2.4489 |
0.7137 |
|
0.7137 |
0.0000 |
2.4489 |
| C3 |
0.0000 |
2.4489 |
-0.7137 |
|
-0.7137 |
0.0000 |
2.4489 |
| C4 |
0.0000 |
1.2520 |
-1.4117 |
|
-1.4117 |
0.0000 |
1.2520 |
| C5 |
0.0000 |
-1.2520 |
-1.4117 |
|
-1.4117 |
0.0000 |
-1.2520 |
| C6 |
0.0000 |
-2.4489 |
-0.7137 |
|
-0.7137 |
0.0000 |
-2.4489 |
| C7 |
0.0000 |
-2.4489 |
0.7137 |
|
0.7137 |
0.0000 |
-2.4489 |
| C8 |
0.0000 |
-1.2520 |
1.4117 |
|
1.4117 |
0.0000 |
-1.2520 |
| C9 |
0.0000 |
0.0000 |
0.7205 |
|
0.7205 |
0.0000 |
0.0000 |
| C10 |
0.0000 |
0.0000 |
-0.7205 |
|
-0.7205 |
0.0000 |
0.0000 |
| H11 |
0.0000 |
1.2501 |
2.5019 |
|
2.5019 |
0.0000 |
1.2501 |
| H12 |
0.0000 |
3.3954 |
1.2526 |
|
1.2526 |
0.0000 |
3.3954 |
| H13 |
0.0000 |
3.3954 |
-1.2526 |
|
-1.2526 |
0.0000 |
3.3954 |
| H14 |
0.0000 |
1.2501 |
-2.5019 |
|
-2.5019 |
0.0000 |
1.2501 |
| H15 |
0.0000 |
-1.2501 |
-2.5019 |
|
-2.5019 |
0.0000 |
-1.2501 |
| H16 |
0.0000 |
-3.3954 |
-1.2526 |
|
-1.2526 |
0.0000 |
-3.3954 |
| H17 |
0.0000 |
-3.3954 |
1.2526 |
|
1.2526 |
0.0000 |
-3.3954 |
| H18 |
0.0000 |
-1.2501 |
2.5019 |
|
2.5019 |
0.0000 |
-1.2501 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.3855 |
2.4392 |
2.8234 |
3.7739 |
4.2678 |
3.7662 |
2.5041 |
1.4302 |
2.4727 |
1.0902 |
2.1493 |
3.4194 |
3.9136 |
4.6451 |
5.3570 |
4.6502 |
2.7294 |
| C2 |
1.3855 |
|
1.4274 |
2.4392 |
4.2678 |
5.1015 |
4.8978 |
3.7662 |
2.4489 |
2.8379 |
2.1528 |
1.0892 |
2.1822 |
3.4318 |
4.9013 |
6.1662 |
5.8691 |
4.1086 |
| C3 |
2.4392 |
1.4274 |
|
1.3855 |
3.7662 |
4.8978 |
5.1015 |
4.2678 |
2.8379 |
2.4489 |
3.4318 |
2.1822 |
1.0892 |
2.1528 |
4.1086 |
5.8691 |
6.1662 |
4.9013 |
| C4 |
2.8234 |
2.4392 |
1.3855 |
| 2.5041 |
3.7662 |
4.2678 |
3.7739 |
2.4727 |
1.4302 |
3.9136 |
3.4194 |
2.1493 |
1.0902 |
2.7294 |
4.6502 |
5.3570 |
4.6451 |
| C5 |
3.7739 |
4.2678 |
3.7662 |
2.5041 |
|
1.3855 |
2.4392 |
2.8234 |
2.4727 |
1.4302 |
4.6451 |
5.3570 |
4.6502 |
2.7294 |
1.0902 |
2.1493 |
3.4194 |
3.9136 |
| C6 |
4.2678 |
5.1015 |
4.8978 |
3.7662 |
1.3855 |
|
1.4274 |
2.4392 |
2.8379 |
2.4489 |
4.9013 |
6.1662 |
5.8691 |
4.1086 |
2.1528 |
1.0892 |
2.1822 |
3.4318 |
| C7 |
3.7662 |
4.8978 |
5.1015 |
4.2678 |
2.4392 |
1.4274 |
|
1.3855 |
2.4489 |
2.8379 |
4.1086 |
5.8691 |
6.1662 |
4.9013 |
3.4318 |
2.1822 |
1.0892 |
2.1528 |
| C8 |
2.5041 |
3.7662 |
4.2678 |
3.7739 |
2.8234 |
2.4392 |
1.3855 |
|
1.4302 |
2.4727 |
2.7294 |
4.6502 |
5.3570 |
4.6451 |
3.9136 |
3.4194 |
2.1493 |
1.0902 |
| C9 |
1.4302 |
2.4489 |
2.8379 |
2.4727 |
2.4727 |
2.8379 |
2.4489 |
1.4302 |
|
1.4410 |
2.1763 |
3.4369 |
3.9271 |
3.4564 |
3.4564 |
3.9271 |
3.4369 |
2.1763 |
| C10 |
2.4727 |
2.8379 |
2.4489 |
1.4302 |
1.4302 |
2.4489 |
2.8379 |
2.4727 |
1.4410 |
| 3.4564 |
3.9271 |
3.4369 |
2.1763 |
2.1763 |
3.4369 |
3.9271 |
3.4564 |
| H11 |
1.0902 |
2.1528 |
3.4318 |
3.9136 |
4.6451 |
4.9013 |
4.1086 |
2.7294 |
2.1763 |
3.4564 |
| 2.4826 |
4.3242 |
5.0038 |
5.5937 |
5.9731 |
4.8106 |
2.5003 |
| H12 |
2.1493 |
1.0892 |
2.1822 |
3.4194 |
5.3570 |
6.1662 |
5.8691 |
4.6502 |
3.4369 |
3.9271 |
2.4826 |
| 2.5051 |
4.3242 |
5.9731 |
7.2382 |
6.7909 |
4.8106 |
| H13 |
3.4194 |
2.1822 |
1.0892 |
2.1493 |
4.6502 |
5.8691 |
6.1662 |
5.3570 |
3.9271 |
3.4369 |
4.3242 |
2.5051 |
| 2.4826 |
4.8106 |
6.7909 |
7.2382 |
5.9731 |
| H14 |
3.9136 |
3.4318 |
2.1528 |
1.0902 |
2.7294 |
4.1086 |
4.9013 |
4.6451 |
3.4564 |
2.1763 |
5.0038 |
4.3242 |
2.4826 |
| 2.5003 |
4.8106 |
5.9731 |
5.5937 |
| H15 |
4.6451 |
4.9013 |
4.1086 |
2.7294 |
1.0902 |
2.1528 |
3.4318 |
3.9136 |
3.4564 |
2.1763 |
5.5937 |
5.9731 |
4.8106 |
2.5003 |
| 2.4826 |
4.3242 |
5.0038 |
| H16 |
5.3570 |
6.1662 |
5.8691 |
4.6502 |
2.1493 |
1.0892 |
2.1822 |
3.4194 |
3.9271 |
3.4369 |
5.9731 |
7.2382 |
6.7909 |
4.8106 |
2.4826 |
| 2.5051 |
4.3242 |
| H17 |
4.6502 |
5.8691 |
6.1662 |
5.3570 |
3.4194 |
2.1822 |
1.0892 |
2.1493 |
3.4369 |
3.9271 |
4.8106 |
6.7909 |
7.2382 |
5.9731 |
4.3242 |
2.5051 |
| 2.4826 |
| H18 |
2.7294 |
4.1086 |
4.9013 |
4.6451 |
3.9136 |
3.4318 |
2.1528 |
1.0902 |
2.1763 |
3.4564 |
2.5003 |
4.8106 |
5.9731 |
5.5937 |
5.0038 |
4.3242 |
2.4826 |
|
Maximum atom distance is 7.2382Å
between atoms H12 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.252 |
|
C1 |
C9 |
C8 |
122.197 |
|
C1 |
C9 |
C10 |
118.901 |
|
C2 |
C1 |
C9 |
120.847 |
|
C2 |
C3 |
C4 |
120.252 |
|
C3 |
C4 |
C10 |
120.847 |
|
C4 |
C10 |
C5 |
122.197 |
|
C4 |
C10 |
C9 |
118.901 |
|
C5 |
C6 |
C7 |
120.252 |
|
C5 |
C10 |
C9 |
118.901 |
|
C6 |
C5 |
C10 |
120.847 |
|
C6 |
C7 |
C8 |
120.252 |
|
C7 |
C8 |
C9 |
120.847 |
|
C8 |
C9 |
C10 |
118.901 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
120.095 |
|
C2 |
C1 |
H11 |
120.352 |
|
C2 |
C3 |
H13 |
119.653 |
|
C3 |
C2 |
H12 |
119.653 |
|
C3 |
C4 |
H14 |
120.352 |
|
C4 |
C3 |
H13 |
120.095 |
|
C5 |
C6 |
H16 |
120.095 |
|
C6 |
C5 |
H15 |
120.352 |
|
C6 |
C7 |
H17 |
119.653 |
|
C7 |
C6 |
H16 |
119.653 |
|
C7 |
C8 |
H18 |
120.352 |
|
C8 |
C7 |
H17 |
120.095 |
|
C9 |
C1 |
H11 |
118.801 |
|
C9 |
C8 |
H18 |
118.801 |
|
C10 |
C4 |
H14 |
118.801 |
|
C10 |
C5 |
H15 |
118.801 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.