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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/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4497 |
-0.6228 |
|
-0.6228 |
1.4497 |
0.0000 |
| C2 |
0.0000 |
0.6856 |
-1.8584 |
|
-1.8584 |
0.6856 |
0.0000 |
| C3 |
0.0000 |
-0.6856 |
-1.8584 |
|
-1.8584 |
-0.6856 |
0.0000 |
| C4 |
0.0000 |
-1.4497 |
-0.6228 |
|
-0.6228 |
-1.4497 |
0.0000 |
| C5 |
0.0000 |
-0.6709 |
2.0630 |
|
2.0630 |
-0.6709 |
0.0000 |
| C6 |
0.0000 |
0.6709 |
2.0630 |
|
2.0630 |
0.6709 |
0.0000 |
| C7 |
0.0000 |
0.7207 |
0.5224 |
|
0.5224 |
0.7207 |
0.0000 |
| C8 |
0.0000 |
-0.7207 |
0.5224 |
|
0.5224 |
-0.7207 |
0.0000 |
| H9 |
0.0000 |
2.5415 |
-0.6539 |
|
-0.6539 |
2.5415 |
0.0000 |
| H10 |
0.0000 |
1.2282 |
-2.8058 |
|
-2.8058 |
1.2282 |
0.0000 |
| H11 |
0.0000 |
-1.2282 |
-2.8058 |
|
-2.8058 |
-1.2282 |
0.0000 |
| H12 |
0.0000 |
-2.5415 |
-0.6539 |
|
-0.6539 |
-2.5415 |
0.0000 |
| H13 |
0.0000 |
-1.4494 |
2.8349 |
|
2.8349 |
-1.4494 |
0.0000 |
| H14 |
0.0000 |
1.4494 |
2.8349 |
|
2.8349 |
1.4494 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4527 |
2.4670 |
2.8994 |
3.4221 |
2.7964 |
1.3576 |
2.4540 |
1.0922 |
2.1942 |
3.4550 |
3.9913 |
4.5123 |
3.4577 |
| C2 |
1.4527 |
|
1.3713 |
2.4670 |
4.1494 |
3.9214 |
2.3810 |
2.7651 |
2.2125 |
1.0918 |
2.1355 |
3.4446 |
5.1561 |
4.7550 |
| C3 |
2.4670 |
1.3713 |
|
1.4527 |
3.9214 |
4.1494 |
2.7651 |
2.3810 |
3.4446 |
2.1355 |
1.0918 |
2.2125 |
4.7550 |
5.1561 |
| C4 |
2.8994 |
2.4670 |
1.4527 |
| 2.7964 |
3.4221 |
2.4540 |
1.3576 |
3.9913 |
3.4550 |
2.1942 |
1.0922 |
3.4577 |
4.5123 |
| C5 |
3.4221 |
4.1494 |
3.9214 |
2.7964 |
|
1.3419 |
2.0760 |
1.5414 |
4.2072 |
5.2261 |
4.9006 |
3.2985 |
1.0963 |
2.2565 |
| C6 |
2.7964 |
3.9214 |
4.1494 |
3.4221 |
1.3419 |
|
1.5414 |
2.0760 |
3.2985 |
4.9006 |
5.2261 |
4.2072 |
2.2565 |
1.0963 |
| C7 |
1.3576 |
2.3810 |
2.7651 |
2.4540 |
2.0760 |
1.5414 |
|
1.4413 |
2.1677 |
3.3667 |
3.8568 |
3.4677 |
3.1713 |
2.4246 |
| C8 |
2.4540 |
2.7651 |
2.3810 |
1.3576 |
1.5414 |
2.0760 |
1.4413 |
| 3.4677 |
3.8568 |
3.3667 |
2.1677 |
2.4246 |
3.1713 |
| H9 |
1.0922 |
2.2125 |
3.4446 |
3.9913 |
4.2072 |
3.2985 |
2.1677 |
3.4677 |
| 2.5210 |
4.3407 |
5.0830 |
5.3009 |
3.6557 |
| H10 |
2.1942 |
1.0918 |
2.1355 |
3.4550 |
5.2261 |
4.9006 |
3.3667 |
3.8568 |
2.5210 |
| 2.4565 |
4.3407 |
6.2440 |
5.6450 |
| H11 |
3.4550 |
2.1355 |
1.0918 |
2.1942 |
4.9006 |
5.2261 |
3.8568 |
3.3667 |
4.3407 |
2.4565 |
| 2.5210 |
5.6450 |
6.2440 |
| H12 |
3.9913 |
3.4446 |
2.2125 |
1.0922 |
3.2985 |
4.2072 |
3.4677 |
2.1677 |
5.0830 |
4.3407 |
2.5210 |
| 3.6557 |
5.3009 |
| H13 |
4.5123 |
5.1561 |
4.7550 |
3.4577 |
1.0963 |
2.2565 |
3.1713 |
2.4246 |
5.3009 |
6.2440 |
5.6450 |
3.6557 |
| 2.8989 |
| H14 |
3.4577 |
4.7550 |
5.1561 |
4.5123 |
2.2565 |
1.0963 |
2.4246 |
3.1713 |
3.6557 |
5.6450 |
6.2440 |
5.3009 |
2.8989 |
|
Maximum atom distance is 6.2440Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.732 |
|
C1 |
C7 |
C6 |
149.369 |
|
C1 |
C7 |
N8 |
122.481 |
|
C2 |
C1 |
C7 |
115.787 |
|
C2 |
C3 |
C4 |
121.732 |
|
C3 |
C4 |
N8 |
115.787 |
|
C4 |
N8 |
C5 |
149.369 |
|
C4 |
N8 |
C7 |
122.481 |
|
C5 |
C6 |
C7 |
91.849 |
|
C5 |
N8 |
C7 |
88.151 |
|
C6 |
C5 |
N8 |
91.849 |
|
C6 |
C7 |
N8 |
88.151 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.467 |
|
C2 |
C1 |
H9 |
120.103 |
|
C2 |
C3 |
H11 |
119.801 |
|
C3 |
C2 |
H10 |
119.801 |
|
C3 |
C4 |
H12 |
120.103 |
|
C4 |
C3 |
H11 |
118.467 |
|
C5 |
C6 |
H14 |
135.243 |
|
C6 |
C5 |
H13 |
135.243 |
|
C7 |
C1 |
H9 |
124.110 |
|
C7 |
C6 |
H14 |
132.907 |
|
N8 |
C4 |
H12 |
124.110 |
|
N8 |
C5 |
H13 |
132.907 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.