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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.0379 |
|
-0.0379 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.2940 |
|
1.2940 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.6499 |
2.5532 |
|
2.5532 |
0.6499 |
0.0000 |
| C4 |
0.0000 |
-0.6499 |
2.5532 |
|
2.5532 |
-0.6499 |
0.0000 |
| C5 |
0.0000 |
1.1600 |
-0.9138 |
|
-0.9138 |
1.1600 |
0.0000 |
| C6 |
0.0000 |
-1.1600 |
-0.9138 |
|
-0.9138 |
-1.1600 |
0.0000 |
| C7 |
0.0000 |
0.7331 |
-2.1759 |
|
-2.1759 |
0.7331 |
0.0000 |
| C8 |
0.0000 |
-0.7331 |
-2.1759 |
|
-2.1759 |
-0.7331 |
0.0000 |
| H9 |
0.0000 |
1.5750 |
3.0820 |
|
3.0820 |
1.5750 |
0.0000 |
| H10 |
0.0000 |
-1.5750 |
3.0820 |
|
3.0820 |
-1.5750 |
0.0000 |
| H11 |
0.0000 |
2.1741 |
-0.5692 |
|
-0.5692 |
2.1741 |
0.0000 |
| H12 |
0.0000 |
-2.1741 |
-0.5692 |
|
-0.5692 |
-2.1741 |
0.0000 |
| H13 |
0.0000 |
1.3327 |
-3.0619 |
|
-3.0619 |
1.3327 |
0.0000 |
| H14 |
0.0000 |
-1.3327 |
-3.0619 |
|
-3.0619 |
-1.3327 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3319 |
2.6714 |
2.6714 |
1.4536 |
1.4536 |
2.2602 |
2.2602 |
3.4950 |
3.4950 |
2.2381 |
2.2381 |
3.3046 |
3.3046 |
| C2 |
1.3319 |
|
1.4171 |
1.4171 |
2.4940 |
2.4940 |
3.5465 |
3.5465 |
2.3828 |
2.3828 |
2.8632 |
2.8632 |
4.5552 |
4.5552 |
| C3 |
2.6714 |
1.4171 |
|
1.2999 |
3.5043 |
3.9110 |
4.7298 |
4.9272 |
1.0656 |
2.2869 |
3.4745 |
4.2100 |
5.6564 |
5.9548 |
| C4 |
2.6714 |
1.4171 |
1.2999 |
| 3.9110 |
3.5043 |
4.9272 |
4.7298 |
2.2869 |
1.0656 |
4.2100 |
3.4745 |
5.9548 |
5.6564 |
| C5 |
1.4536 |
2.4940 |
3.5043 |
3.9110 |
| 2.3201 |
1.3323 |
2.2753 |
4.0174 |
4.8423 |
1.0710 |
3.3519 |
2.1550 |
3.2906 |
| C6 |
1.4536 |
2.4940 |
3.9110 |
3.5043 |
2.3201 |
| 2.2753 |
1.3323 |
4.8423 |
4.0174 |
3.3519 |
1.0710 |
3.2906 |
2.1550 |
| C7 |
2.2602 |
3.5465 |
4.7298 |
4.9272 |
1.3323 |
2.2753 |
|
1.4662 |
5.3249 |
5.7423 |
2.1582 |
3.3217 |
1.0698 |
2.2478 |
| C8 |
2.2602 |
3.5465 |
4.9272 |
4.7298 |
2.2753 |
1.3323 |
1.4662 |
| 5.7423 |
5.3249 |
3.3217 |
2.1582 |
2.2478 |
1.0698 |
| H9 |
3.4950 |
2.3828 |
1.0656 |
2.2869 |
4.0174 |
4.8423 |
5.3249 |
5.7423 |
| 3.1501 |
3.7000 |
5.2333 |
6.1487 |
6.7973 |
| H10 |
3.4950 |
2.3828 |
2.2869 |
1.0656 |
4.8423 |
4.0174 |
5.7423 |
5.3249 |
3.1501 |
| 5.2333 |
3.7000 |
6.7973 |
6.1487 |
| H11 |
2.2381 |
2.8632 |
3.4745 |
4.2100 |
1.0710 |
3.3519 |
2.1582 |
3.3217 |
3.7000 |
5.2333 |
| 4.3482 |
2.6309 |
4.3024 |
| H12 |
2.2381 |
2.8632 |
4.2100 |
3.4745 |
3.3519 |
1.0710 |
3.3217 |
2.1582 |
5.2333 |
3.7000 |
4.3482 |
| 4.3024 |
2.6309 |
| H13 |
3.3046 |
4.5552 |
5.6564 |
5.9548 |
2.1550 |
3.2906 |
1.0698 |
2.2478 |
6.1487 |
6.7973 |
2.6309 |
4.3024 |
| 2.6653 |
| H14 |
3.3046 |
4.5552 |
5.9548 |
5.6564 |
3.2906 |
2.1550 |
2.2478 |
1.0698 |
6.7973 |
6.1487 |
4.3024 |
2.6309 |
2.6653 |
|
Maximum atom distance is 6.7973Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
152.700 |
|
C1 |
C2 |
C4 |
152.700 |
|
C1 |
C5 |
C7 |
108.368 |
|
C1 |
C6 |
C8 |
108.368 |
|
C2 |
C1 |
C5 |
127.056 |
|
C2 |
C1 |
C6 |
127.056 |
|
C2 |
C3 |
C4 |
62.700 |
|
C2 |
C4 |
C3 |
62.700 |
|
C3 |
C2 |
C4 |
54.600 |
|
C5 |
C1 |
C6 |
105.888 |
|
C5 |
C7 |
C8 |
108.688 |
|
C6 |
C8 |
C7 |
108.688 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
124.173 |
|
C1 |
C6 |
H12 |
124.173 |
|
C2 |
C3 |
H9 |
147.056 |
|
C2 |
C4 |
H10 |
147.056 |
|
C3 |
C4 |
H10 |
150.244 |
|
C4 |
C3 |
H9 |
150.244 |
|
C5 |
C7 |
H13 |
127.226 |
|
C6 |
C8 |
H14 |
127.226 |
|
C7 |
C5 |
H11 |
127.459 |
|
C7 |
C8 |
H14 |
124.086 |
|
C8 |
C6 |
H12 |
127.459 |
|
C8 |
C7 |
H13 |
124.086 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.