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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 (benzocyclobutadiene)
1A1 C2V
1910171554
InChI=1S/C8H6/c1-2-4-8-6-5-7(8)3-1/h1-6H INChIKey=WHEATZOONURNGF-UHFFFAOYSA-N
M06-2X/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4438 |
-0.6214 |
|
-0.6214 |
1.4438 |
0.0000 |
| C2 |
0.0000 |
0.6858 |
-1.8504 |
|
-1.8504 |
0.6858 |
0.0000 |
| C3 |
0.0000 |
-0.6858 |
-1.8504 |
|
-1.8504 |
-0.6858 |
0.0000 |
| C4 |
0.0000 |
-1.4438 |
-0.6214 |
|
-0.6214 |
-1.4438 |
0.0000 |
| C5 |
0.0000 |
-0.6758 |
2.0524 |
|
2.0524 |
-0.6758 |
0.0000 |
| C6 |
0.0000 |
0.6758 |
2.0524 |
|
2.0524 |
0.6758 |
0.0000 |
| C7 |
0.0000 |
0.7197 |
0.5244 |
|
0.5244 |
0.7197 |
0.0000 |
| C8 |
0.0000 |
-0.7197 |
0.5244 |
|
0.5244 |
-0.7197 |
0.0000 |
| H9 |
0.0000 |
2.5266 |
-0.6513 |
|
-0.6513 |
2.5266 |
0.0000 |
| H10 |
0.0000 |
1.2239 |
-2.7912 |
|
-2.7912 |
1.2239 |
0.0000 |
| H11 |
0.0000 |
-1.2239 |
-2.7912 |
|
-2.7912 |
-1.2239 |
0.0000 |
| H12 |
0.0000 |
-2.5266 |
-0.6513 |
|
-0.6513 |
-2.5266 |
0.0000 |
| H13 |
0.0000 |
-1.4417 |
2.8124 |
|
2.8124 |
-1.4417 |
0.0000 |
| H14 |
0.0000 |
1.4417 |
2.8124 |
|
2.8124 |
1.4417 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4440 |
2.4588 |
2.8875 |
3.4120 |
2.7819 |
1.3554 |
2.4481 |
1.0833 |
2.1809 |
3.4387 |
3.9705 |
4.4851 |
3.4338 |
| C2 |
1.4440 |
|
1.3717 |
2.4588 |
4.1336 |
3.9029 |
2.3751 |
2.7596 |
2.1969 |
1.0838 |
2.1289 |
3.4290 |
5.1253 |
4.7237 |
| C3 |
2.4588 |
1.3717 |
|
1.4440 |
3.9029 |
4.1336 |
2.7596 |
2.3751 |
3.4290 |
2.1289 |
1.0838 |
2.1969 |
4.7237 |
5.1253 |
| C4 |
2.8875 |
2.4588 |
1.4440 |
| 2.7819 |
3.4120 |
2.4481 |
1.3554 |
3.9705 |
3.4387 |
2.1809 |
1.0833 |
3.4338 |
4.4851 |
| C5 |
3.4120 |
4.1336 |
3.9029 |
2.7819 |
|
1.3516 |
2.0694 |
1.5287 |
4.1911 |
5.2028 |
4.8745 |
3.2766 |
1.0790 |
2.2497 |
| C6 |
2.7819 |
3.9029 |
4.1336 |
3.4120 |
1.3516 |
|
1.5287 |
2.0694 |
3.2766 |
4.8745 |
5.2028 |
4.1911 |
2.2497 |
1.0790 |
| C7 |
1.3554 |
2.3751 |
2.7596 |
2.4481 |
2.0694 |
1.5287 |
|
1.4394 |
2.1558 |
3.3537 |
3.8432 |
3.4527 |
3.1475 |
2.3992 |
| C8 |
2.4481 |
2.7596 |
2.3751 |
1.3554 |
1.5287 |
2.0694 |
1.4394 |
| 3.4527 |
3.8432 |
3.3537 |
2.1558 |
2.3992 |
3.1475 |
| H9 |
1.0833 |
2.1969 |
3.4290 |
3.9705 |
4.1911 |
3.2766 |
2.1558 |
3.4527 |
| 2.5052 |
4.3181 |
5.0533 |
5.2673 |
3.6297 |
| H10 |
2.1809 |
1.0838 |
2.1289 |
3.4387 |
5.2028 |
4.8745 |
3.3537 |
3.8432 |
2.5052 |
| 2.4478 |
4.3181 |
6.2053 |
5.6078 |
| H11 |
3.4387 |
2.1289 |
1.0838 |
2.1809 |
4.8745 |
5.2028 |
3.8432 |
3.3537 |
4.3181 |
2.4478 |
| 2.5052 |
5.6078 |
6.2053 |
| H12 |
3.9705 |
3.4290 |
2.1969 |
1.0833 |
3.2766 |
4.1911 |
3.4527 |
2.1558 |
5.0533 |
4.3181 |
2.5052 |
| 3.6297 |
5.2673 |
| H13 |
4.4851 |
5.1253 |
4.7237 |
3.4338 |
1.0790 |
2.2497 |
3.1475 |
2.3992 |
5.2673 |
6.2053 |
5.6078 |
3.6297 |
| 2.8833 |
| H14 |
3.4338 |
4.7237 |
5.1253 |
4.4851 |
2.2497 |
1.0790 |
2.3992 |
3.1475 |
3.6297 |
5.6078 |
6.2053 |
5.2673 |
2.8833 |
|
Maximum atom distance is 6.2053Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.660 |
|
C1 |
C7 |
C6 |
149.355 |
|
C1 |
C7 |
N8 |
122.292 |
|
C2 |
C1 |
C7 |
116.048 |
|
C2 |
C3 |
C4 |
121.660 |
|
C3 |
C4 |
N8 |
116.048 |
|
C4 |
N8 |
C5 |
149.355 |
|
C4 |
N8 |
C7 |
122.292 |
|
C5 |
C6 |
C7 |
91.646 |
|
C5 |
N8 |
C7 |
88.354 |
|
C6 |
C5 |
N8 |
91.646 |
|
C6 |
C7 |
N8 |
88.354 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.572 |
|
C2 |
C1 |
H9 |
120.076 |
|
C2 |
C3 |
H11 |
119.768 |
|
C3 |
C2 |
H10 |
119.768 |
|
C3 |
C4 |
H12 |
120.076 |
|
C4 |
C3 |
H11 |
118.572 |
|
C5 |
C6 |
H14 |
135.221 |
|
C6 |
C5 |
H13 |
135.221 |
|
C7 |
C1 |
H9 |
123.876 |
|
C7 |
C6 |
H14 |
133.133 |
|
N8 |
C4 |
H12 |
123.876 |
|
N8 |
C5 |
H13 |
133.133 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.