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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
CCSD(T)=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.0447 |
|
-0.0447 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.3063 |
|
1.3063 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.6665 |
2.5814 |
|
2.5814 |
0.6665 |
0.0000 |
| C4 |
0.0000 |
-0.6665 |
2.5814 |
|
2.5814 |
-0.6665 |
0.0000 |
| C5 |
0.0000 |
1.1760 |
-0.9157 |
|
-0.9157 |
1.1760 |
0.0000 |
| C6 |
0.0000 |
-1.1760 |
-0.9157 |
|
-0.9157 |
-1.1760 |
0.0000 |
| C7 |
0.0000 |
0.7322 |
-2.2090 |
|
-2.2090 |
0.7322 |
0.0000 |
| C8 |
0.0000 |
-0.7322 |
-2.2090 |
|
-2.2090 |
-0.7322 |
0.0000 |
| H9 |
0.0000 |
1.5909 |
3.1464 |
|
3.1464 |
1.5909 |
0.0000 |
| H10 |
0.0000 |
-1.5909 |
3.1464 |
|
3.1464 |
-1.5909 |
0.0000 |
| H11 |
0.0000 |
2.2069 |
-0.5682 |
|
-0.5682 |
2.2069 |
0.0000 |
| H12 |
0.0000 |
-2.2069 |
-0.5682 |
|
-0.5682 |
-2.2069 |
0.0000 |
| H13 |
0.0000 |
1.3533 |
-3.1029 |
|
-3.1029 |
1.3533 |
0.0000 |
| H14 |
0.0000 |
-1.3533 |
-3.1029 |
|
-3.1029 |
-1.3533 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3510 |
2.7093 |
2.7093 |
1.4635 |
1.4635 |
2.2849 |
2.2849 |
3.5656 |
3.5656 |
2.2682 |
2.2682 |
3.3443 |
3.3443 |
| C2 |
1.3510 |
|
1.4387 |
1.4387 |
2.5141 |
2.5141 |
3.5908 |
3.5908 |
2.4324 |
2.4324 |
2.8956 |
2.8956 |
4.6122 |
4.6122 |
| C3 |
2.7093 |
1.4387 |
|
1.3329 |
3.5340 |
3.9528 |
4.7908 |
4.9904 |
1.0834 |
2.3270 |
3.5061 |
4.2633 |
5.7256 |
6.0324 |
| C4 |
2.7093 |
1.4387 |
1.3329 |
| 3.9528 |
3.5340 |
4.9904 |
4.7908 |
2.3270 |
1.0834 |
4.2633 |
3.5061 |
6.0324 |
5.7256 |
| C5 |
1.4635 |
2.5141 |
3.5340 |
3.9528 |
| 2.3520 |
1.3673 |
2.3052 |
4.0833 |
4.9149 |
1.0879 |
3.4008 |
2.1943 |
3.3438 |
| C6 |
1.4635 |
2.5141 |
3.9528 |
3.5340 |
2.3520 |
| 2.3052 |
1.3673 |
4.9149 |
4.0833 |
3.4008 |
1.0879 |
3.3438 |
2.1943 |
| C7 |
2.2849 |
3.5908 |
4.7908 |
4.9904 |
1.3673 |
2.3052 |
|
1.4644 |
5.4238 |
5.8376 |
2.2062 |
3.3661 |
1.0885 |
2.2689 |
| C8 |
2.2849 |
3.5908 |
4.9904 |
4.7908 |
2.3052 |
1.3673 |
1.4644 |
| 5.8376 |
5.4238 |
3.3661 |
2.2062 |
2.2689 |
1.0885 |
| H9 |
3.5656 |
2.4324 |
1.0834 |
2.3270 |
4.0833 |
4.9149 |
5.4238 |
5.8376 |
| 3.1818 |
3.7653 |
5.3124 |
6.2538 |
6.9081 |
| H10 |
3.5656 |
2.4324 |
2.3270 |
1.0834 |
4.9149 |
4.0833 |
5.8376 |
5.4238 |
3.1818 |
| 5.3124 |
3.7653 |
6.9081 |
6.2538 |
| H11 |
2.2682 |
2.8956 |
3.5061 |
4.2633 |
1.0879 |
3.4008 |
2.2062 |
3.3661 |
3.7653 |
5.3124 |
| 4.4139 |
2.6746 |
4.3703 |
| H12 |
2.2682 |
2.8956 |
4.2633 |
3.5061 |
3.4008 |
1.0879 |
3.3661 |
2.2062 |
5.3124 |
3.7653 |
4.4139 |
| 4.3703 |
2.6746 |
| H13 |
3.3443 |
4.6122 |
5.7256 |
6.0324 |
2.1943 |
3.3438 |
1.0885 |
2.2689 |
6.2538 |
6.9081 |
2.6746 |
4.3703 |
| 2.7065 |
| H14 |
3.3443 |
4.6122 |
6.0324 |
5.7256 |
3.3438 |
2.1943 |
2.2689 |
1.0885 |
6.9081 |
6.2538 |
4.3703 |
2.6746 |
2.7065 |
|
Maximum atom distance is 6.9081Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
152.404 |
|
C1 |
C2 |
C4 |
152.404 |
|
C1 |
C5 |
C7 |
107.586 |
|
C1 |
C6 |
C8 |
107.586 |
|
C2 |
C1 |
C5 |
126.527 |
|
C2 |
C1 |
C6 |
126.527 |
|
C2 |
C3 |
C4 |
62.404 |
|
C2 |
C4 |
C3 |
62.404 |
|
C3 |
C2 |
C4 |
55.193 |
|
C5 |
C1 |
C6 |
106.945 |
|
C5 |
C7 |
C8 |
108.942 |
|
C6 |
C8 |
C7 |
108.942 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
124.841 |
|
C1 |
C6 |
H12 |
124.841 |
|
C2 |
C3 |
H9 |
149.030 |
|
C2 |
C4 |
H10 |
149.030 |
|
C3 |
C4 |
H10 |
148.566 |
|
C4 |
C3 |
H9 |
148.566 |
|
C5 |
C7 |
H13 |
126.266 |
|
C6 |
C8 |
H14 |
126.266 |
|
C7 |
C5 |
H11 |
127.573 |
|
C7 |
C8 |
H14 |
124.792 |
|
C8 |
C6 |
H12 |
127.573 |
|
C8 |
C7 |
H13 |
124.792 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.