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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 C8H6 (Calicene)
1A1 C2V
1910171554
InChI=1S/C8H6/c1-2-4-7(3-1)8-5-6-8/h1-6H INChIKey=ZXWMPJFQZJXFQN-UHFFFAOYSA-N
B2PLYP/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.0457 |
|
-0.0457 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.3030 |
|
1.3030 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.6620 |
2.5635 |
|
2.5635 |
0.6620 |
0.0000 |
| C4 |
0.0000 |
-0.6620 |
2.5635 |
|
2.5635 |
-0.6620 |
0.0000 |
| C5 |
0.0000 |
1.1680 |
-0.9079 |
|
-0.9079 |
1.1680 |
0.0000 |
| C6 |
0.0000 |
-1.1680 |
-0.9079 |
|
-0.9079 |
-1.1680 |
0.0000 |
| C7 |
0.0000 |
0.7253 |
-2.1978 |
|
-2.1978 |
0.7253 |
0.0000 |
| C8 |
0.0000 |
-0.7253 |
-2.1978 |
|
-2.1978 |
-0.7253 |
0.0000 |
| H9 |
0.0000 |
1.5758 |
3.1285 |
|
3.1285 |
1.5758 |
0.0000 |
| H10 |
0.0000 |
-1.5758 |
3.1285 |
|
3.1285 |
-1.5758 |
0.0000 |
| H11 |
0.0000 |
2.1906 |
-0.5667 |
|
-0.5667 |
2.1906 |
0.0000 |
| H12 |
0.0000 |
-2.1906 |
-0.5667 |
|
-0.5667 |
-2.1906 |
0.0000 |
| H13 |
0.0000 |
1.3443 |
-3.0811 |
|
-3.0811 |
1.3443 |
0.0000 |
| H14 |
0.0000 |
-1.3443 |
-3.0811 |
|
-3.0811 |
-1.3443 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3487 |
2.6919 |
2.6919 |
1.4518 |
1.4518 |
2.2711 |
2.2711 |
3.5438 |
3.5438 |
2.2517 |
2.2517 |
3.3197 |
3.3197 |
| C2 |
1.3487 |
|
1.4238 |
1.4238 |
2.5004 |
2.5004 |
3.5751 |
3.5751 |
2.4116 |
2.4116 |
2.8800 |
2.8800 |
4.5855 |
4.5855 |
| C3 |
2.6919 |
1.4238 |
|
1.3240 |
3.5081 |
3.9242 |
4.7617 |
4.9593 |
1.0743 |
2.3080 |
3.4835 |
4.2350 |
5.6857 |
5.9905 |
| C4 |
2.6919 |
1.4238 |
1.3240 |
| 3.9242 |
3.5081 |
4.9593 |
4.7617 |
2.3080 |
1.0743 |
4.2350 |
3.4835 |
5.9905 |
5.6857 |
| C5 |
1.4518 |
2.5004 |
3.5081 |
3.9242 |
| 2.3361 |
1.3638 |
2.2910 |
4.0569 |
4.8807 |
1.0780 |
3.3759 |
2.1803 |
3.3218 |
| C6 |
1.4518 |
2.5004 |
3.9242 |
3.5081 |
2.3361 |
| 2.2910 |
1.3638 |
4.8807 |
4.0569 |
3.3759 |
1.0780 |
3.3218 |
2.1803 |
| C7 |
2.2711 |
3.5751 |
4.7617 |
4.9593 |
1.3638 |
2.2910 |
|
1.4507 |
5.3938 |
5.8021 |
2.1926 |
3.3411 |
1.0785 |
2.2502 |
| C8 |
2.2711 |
3.5751 |
4.9593 |
4.7617 |
2.2910 |
1.3638 |
1.4507 |
| 5.8021 |
5.3938 |
3.3411 |
2.1926 |
2.2502 |
1.0785 |
| H9 |
3.5438 |
2.4116 |
1.0743 |
2.3080 |
4.0569 |
4.8807 |
5.3938 |
5.8021 |
| 3.1516 |
3.7460 |
5.2764 |
6.2139 |
6.8619 |
| H10 |
3.5438 |
2.4116 |
2.3080 |
1.0743 |
4.8807 |
4.0569 |
5.8021 |
5.3938 |
3.1516 |
| 5.2764 |
3.7460 |
6.8619 |
6.2139 |
| H11 |
2.2517 |
2.8800 |
3.4835 |
4.2350 |
1.0780 |
3.3759 |
2.1926 |
3.3411 |
3.7460 |
5.2764 |
| 4.3812 |
2.6530 |
4.3379 |
| H12 |
2.2517 |
2.8800 |
4.2350 |
3.4835 |
3.3759 |
1.0780 |
3.3411 |
2.1926 |
5.2764 |
3.7460 |
4.3812 |
| 4.3379 |
2.6530 |
| H13 |
3.3197 |
4.5855 |
5.6857 |
5.9905 |
2.1803 |
3.3218 |
1.0785 |
2.2502 |
6.2139 |
6.8619 |
2.6530 |
4.3379 |
| 2.6886 |
| H14 |
3.3197 |
4.5855 |
5.9905 |
5.6857 |
3.3218 |
2.1803 |
2.2502 |
1.0785 |
6.8619 |
6.2139 |
4.3379 |
2.6530 |
2.6886 |
|
Maximum atom distance is 6.8619Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
152.293 |
|
C1 |
C2 |
C4 |
152.293 |
|
C1 |
C5 |
C7 |
107.491 |
|
C1 |
C6 |
C8 |
107.491 |
|
C2 |
C1 |
C5 |
126.433 |
|
C2 |
C1 |
C6 |
126.433 |
|
C2 |
C3 |
C4 |
62.293 |
|
C2 |
C4 |
C3 |
62.293 |
|
C3 |
C2 |
C4 |
55.414 |
|
C5 |
C1 |
C6 |
107.135 |
|
C5 |
C7 |
C8 |
108.941 |
|
C6 |
C8 |
C7 |
108.941 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
125.117 |
|
C1 |
C6 |
H12 |
125.117 |
|
C2 |
C3 |
H9 |
149.434 |
|
C2 |
C4 |
H10 |
149.434 |
|
C3 |
C4 |
H10 |
148.273 |
|
C4 |
C3 |
H9 |
148.273 |
|
C5 |
C7 |
H13 |
126.039 |
|
C6 |
C8 |
H14 |
126.039 |
|
C7 |
C5 |
H11 |
127.391 |
|
C7 |
C8 |
H14 |
125.020 |
|
C8 |
C6 |
H12 |
127.391 |
|
C8 |
C7 |
H13 |
125.020 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.