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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
HF/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.4329 |
-0.6116 |
|
-0.6116 |
1.4329 |
0.0000 |
| C2 |
0.0000 |
0.6732 |
-1.8432 |
|
-1.8432 |
0.6732 |
0.0000 |
| C3 |
0.0000 |
-0.6732 |
-1.8432 |
|
-1.8432 |
-0.6732 |
-0.0000 |
| C4 |
0.0000 |
-1.4329 |
-0.6116 |
|
-0.6116 |
-1.4329 |
-0.0000 |
| C5 |
0.0000 |
-0.6555 |
2.0449 |
|
2.0449 |
-0.6555 |
-0.0000 |
| C6 |
0.0000 |
0.6555 |
2.0449 |
|
2.0449 |
0.6555 |
0.0000 |
| C7 |
0.0000 |
0.7121 |
0.5111 |
|
0.5111 |
0.7121 |
0.0000 |
| C8 |
0.0000 |
-0.7121 |
0.5111 |
|
0.5111 |
-0.7121 |
-0.0000 |
| H9 |
0.0000 |
2.5102 |
-0.6394 |
|
-0.6394 |
2.5102 |
0.0000 |
| H10 |
0.0000 |
1.2072 |
-2.7789 |
|
-2.7789 |
1.2072 |
0.0000 |
| H11 |
0.0000 |
-1.2072 |
-2.7789 |
|
-2.7789 |
-1.2072 |
-0.0000 |
| H12 |
0.0000 |
-2.5102 |
-0.6394 |
|
-0.6394 |
-2.5102 |
-0.0000 |
| H13 |
0.0000 |
-1.4211 |
2.8111 |
|
2.8111 |
-1.4211 |
-0.0000 |
| H14 |
0.0000 |
1.4211 |
2.8111 |
|
2.8111 |
1.4211 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4470 |
2.4398 |
2.8657 |
3.3791 |
2.7679 |
1.3341 |
2.4210 |
1.0777 |
2.1790 |
3.4157 |
3.9431 |
4.4564 |
3.4227 |
| C2 |
1.4470 |
|
1.3465 |
2.4398 |
4.1089 |
3.8882 |
2.3546 |
2.7316 |
2.1962 |
1.0773 |
2.1003 |
3.4034 |
5.1038 |
4.7140 |
| C3 |
2.4398 |
1.3465 |
|
1.4470 |
3.8882 |
4.1089 |
2.7316 |
2.3546 |
3.4034 |
2.1003 |
1.0773 |
2.1962 |
4.7140 |
5.1038 |
| C4 |
2.8657 |
2.4398 |
1.4470 |
| 2.7679 |
3.3791 |
2.4210 |
1.3341 |
3.9431 |
3.4157 |
2.1790 |
1.0777 |
3.4227 |
4.4564 |
| C5 |
3.3791 |
4.1089 |
3.8882 |
2.7679 |
|
1.3111 |
2.0550 |
1.5349 |
4.1506 |
5.1709 |
4.8552 |
3.2627 |
1.0831 |
2.2134 |
| C6 |
2.7679 |
3.8882 |
4.1089 |
3.3791 |
1.3111 |
|
1.5349 |
2.0550 |
3.2627 |
4.8552 |
5.1709 |
4.1506 |
2.2134 |
1.0831 |
| C7 |
1.3341 |
2.3546 |
2.7316 |
2.4210 |
2.0550 |
1.5349 |
|
1.4241 |
2.1346 |
3.3270 |
3.8088 |
3.4215 |
3.1369 |
2.4068 |
| C8 |
2.4210 |
2.7316 |
2.3546 |
1.3341 |
1.5349 |
2.0550 |
1.4241 |
| 3.4215 |
3.8088 |
3.3270 |
2.1346 |
2.4068 |
3.1369 |
| H9 |
1.0777 |
2.1962 |
3.4034 |
3.9431 |
4.1506 |
3.2627 |
2.1346 |
3.4215 |
| 2.5050 |
4.2890 |
5.0203 |
5.2307 |
3.6183 |
| H10 |
2.1790 |
1.0773 |
2.1003 |
3.4157 |
5.1709 |
4.8552 |
3.3270 |
3.8088 |
2.5050 |
| 2.4143 |
4.2890 |
6.1770 |
5.5940 |
| H11 |
3.4157 |
2.1003 |
1.0773 |
2.1790 |
4.8552 |
5.1709 |
3.8088 |
3.3270 |
4.2890 |
2.4143 |
| 2.5050 |
5.5940 |
6.1770 |
| H12 |
3.9431 |
3.4034 |
2.1962 |
1.0777 |
3.2627 |
4.1506 |
3.4215 |
2.1346 |
5.0203 |
4.2890 |
2.5050 |
| 3.6183 |
5.2307 |
| H13 |
4.4564 |
5.1038 |
4.7140 |
3.4227 |
1.0831 |
2.2134 |
3.1369 |
2.4068 |
5.2307 |
6.1770 |
5.5940 |
3.6183 |
| 2.8421 |
| H14 |
3.4227 |
4.7140 |
5.1038 |
4.4564 |
2.2134 |
1.0831 |
2.4068 |
3.1369 |
3.6183 |
5.5940 |
6.1770 |
5.2307 |
2.8421 |
|
Maximum atom distance is 6.1770Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
121.664 |
|
C1 |
C7 |
C6 |
149.409 |
|
C1 |
C7 |
N8 |
122.702 |
|
C2 |
C1 |
C7 |
115.634 |
|
C2 |
C3 |
C4 |
121.664 |
|
C3 |
C4 |
N8 |
115.634 |
|
C4 |
N8 |
C5 |
149.409 |
|
C4 |
N8 |
C7 |
122.702 |
|
C5 |
C6 |
C7 |
92.111 |
|
C5 |
N8 |
C7 |
87.889 |
|
C6 |
C5 |
N8 |
92.111 |
|
C6 |
C7 |
N8 |
87.889 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.624 |
|
C2 |
C1 |
H9 |
120.185 |
|
C2 |
C3 |
H11 |
119.711 |
|
C3 |
C2 |
H10 |
119.711 |
|
C3 |
C4 |
H12 |
120.185 |
|
C4 |
C3 |
H11 |
118.624 |
|
C5 |
C6 |
H14 |
134.976 |
|
C6 |
C5 |
H13 |
134.976 |
|
C7 |
C1 |
H9 |
124.181 |
|
C7 |
C6 |
H14 |
132.913 |
|
N8 |
C4 |
H12 |
124.181 |
|
N8 |
C5 |
H13 |
132.913 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.