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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
BLYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.0468 |
|
-0.0468 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.3246 |
|
1.3246 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
0.6785 |
2.6409 |
|
2.6409 |
0.6785 |
0.0000 |
| C4 |
0.0000 |
-0.6785 |
2.6409 |
|
2.6409 |
-0.6785 |
0.0000 |
| C5 |
0.0000 |
1.1979 |
-0.9442 |
|
-0.9442 |
1.1979 |
0.0000 |
| C6 |
0.0000 |
-1.1979 |
-0.9442 |
|
-0.9442 |
-1.1979 |
0.0000 |
| C7 |
0.0000 |
0.7445 |
-2.2491 |
|
-2.2491 |
0.7445 |
0.0000 |
| C8 |
0.0000 |
-0.7445 |
-2.2491 |
|
-2.2491 |
-0.7445 |
0.0000 |
| H9 |
0.0000 |
1.6115 |
3.2319 |
|
3.2319 |
1.6115 |
0.0000 |
| H10 |
0.0000 |
-1.6115 |
3.2319 |
|
3.2319 |
-1.6115 |
0.0000 |
| H11 |
0.0000 |
2.2418 |
-0.5905 |
|
-0.5905 |
2.2418 |
0.0000 |
| H12 |
0.0000 |
-2.2418 |
-0.5905 |
|
-0.5905 |
-2.2418 |
0.0000 |
| H13 |
0.0000 |
1.3679 |
-3.1600 |
|
-3.1600 |
1.3679 |
0.0000 |
| H14 |
0.0000 |
-1.3679 |
-3.1600 |
|
-3.1600 |
-1.3679 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3714 |
2.7719 |
2.7719 |
1.4968 |
1.4968 |
2.3248 |
2.3248 |
3.6533 |
3.6533 |
2.3068 |
2.3068 |
3.4005 |
3.4005 |
| C2 |
1.3714 |
|
1.4808 |
1.4808 |
2.5657 |
2.5657 |
3.6505 |
3.6505 |
2.4969 |
2.4969 |
2.9485 |
2.9485 |
4.6886 |
4.6886 |
| C3 |
2.7719 |
1.4808 |
|
1.3571 |
3.6225 |
4.0465 |
4.8904 |
5.0928 |
1.1044 |
2.3651 |
3.5897 |
4.3555 |
5.8417 |
6.1513 |
| C4 |
2.7719 |
1.4808 |
1.3571 |
| 4.0465 |
3.6225 |
5.0928 |
4.8904 |
2.3651 |
1.1044 |
4.3555 |
3.5897 |
6.1513 |
5.8417 |
| C5 |
1.4968 |
2.5657 |
3.6225 |
4.0465 |
| 2.3959 |
1.3814 |
2.3401 |
4.1965 |
5.0332 |
1.1022 |
3.4579 |
2.2223 |
3.3902 |
| C6 |
1.4968 |
2.5657 |
4.0465 |
3.6225 |
2.3959 |
| 2.3401 |
1.3814 |
5.0332 |
4.1965 |
3.4579 |
1.1022 |
3.3902 |
2.2223 |
| C7 |
2.3248 |
3.6505 |
4.8904 |
5.0928 |
1.3814 |
2.3401 |
|
1.4891 |
5.5492 |
5.9660 |
2.2345 |
3.4160 |
1.1038 |
2.3005 |
| C8 |
2.3248 |
3.6505 |
5.0928 |
4.8904 |
2.3401 |
1.3814 |
1.4891 |
| 5.9660 |
5.5492 |
3.4160 |
2.2345 |
2.3005 |
1.1038 |
| H9 |
3.6533 |
2.4969 |
1.1044 |
2.3651 |
4.1965 |
5.0332 |
5.5492 |
5.9660 |
| 3.2230 |
3.8741 |
5.4276 |
6.3966 |
7.0522 |
| H10 |
3.6533 |
2.4969 |
2.3651 |
1.1044 |
5.0332 |
4.1965 |
5.9660 |
5.5492 |
3.2230 |
| 5.4276 |
3.8741 |
7.0522 |
6.3966 |
| H11 |
2.3068 |
2.9485 |
3.5897 |
4.3555 |
1.1022 |
3.4579 |
2.2345 |
3.4160 |
3.8741 |
5.4276 |
| 4.4836 |
2.7140 |
4.4309 |
| H12 |
2.3068 |
2.9485 |
4.3555 |
3.5897 |
3.4579 |
1.1022 |
3.4160 |
2.2345 |
5.4276 |
3.8741 |
4.4836 |
| 4.4309 |
2.7140 |
| H13 |
3.4005 |
4.6886 |
5.8417 |
6.1513 |
2.2223 |
3.3902 |
1.1038 |
2.3005 |
6.3966 |
7.0522 |
2.7140 |
4.4309 |
| 2.7359 |
| H14 |
3.4005 |
4.6886 |
6.1513 |
5.8417 |
3.3902 |
2.2223 |
2.3005 |
1.1038 |
7.0522 |
6.3966 |
4.4309 |
2.7140 |
2.7359 |
|
Maximum atom distance is 7.0522Å
between atoms H9 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
152.729 |
|
C1 |
C2 |
C4 |
152.729 |
|
C1 |
C5 |
C7 |
107.679 |
|
C1 |
C6 |
C8 |
107.679 |
|
C2 |
C1 |
C5 |
126.839 |
|
C2 |
C1 |
C6 |
126.839 |
|
C2 |
C3 |
C4 |
62.729 |
|
C2 |
C4 |
C3 |
62.729 |
|
C3 |
C2 |
C4 |
54.543 |
|
C5 |
C1 |
C6 |
106.322 |
|
C5 |
C7 |
C8 |
109.161 |
|
C6 |
C8 |
C7 |
109.161 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H11 |
124.443 |
|
C1 |
C6 |
H12 |
124.443 |
|
C2 |
C3 |
H9 |
149.627 |
|
C2 |
C4 |
H10 |
149.627 |
|
C3 |
C4 |
H10 |
147.644 |
|
C4 |
C3 |
H9 |
147.644 |
|
C5 |
C7 |
H13 |
126.452 |
|
C6 |
C8 |
H14 |
126.452 |
|
C7 |
C5 |
H11 |
127.878 |
|
C7 |
C8 |
H14 |
124.388 |
|
C8 |
C6 |
H12 |
127.878 |
|
C8 |
C7 |
H13 |
124.388 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.