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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 C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)
1Ag D2H
1910171554
InChI=1S/C6H8/c1-2-6-4-3-5(1)6/h1-4H2 INChIKey=XIEBQIWVIRKPGE-UHFFFAOYSA-N
B3PW91/3-21G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6647 |
0.0000 |
|
0.0000 |
0.6647 |
0.0000 |
| C2 |
0.0000 |
-0.6647 |
0.0000 |
|
0.0000 |
-0.6647 |
0.0000 |
| C3 |
1.5439 |
-0.8153 |
0.0000 |
|
1.5439 |
-0.8153 |
0.0000 |
| C4 |
1.5439 |
0.8153 |
0.0000 |
|
1.5439 |
0.8153 |
0.0000 |
| C5 |
-1.5439 |
0.8153 |
0.0000 |
|
-1.5439 |
0.8153 |
0.0000 |
| C6 |
-1.5439 |
-0.8153 |
0.0000 |
|
-1.5439 |
-0.8153 |
0.0000 |
| H7 |
-1.9821 |
-1.2540 |
0.9017 |
|
-1.9821 |
-1.2540 |
0.9017 |
| H8 |
-1.9821 |
-1.2540 |
-0.9017 |
|
-1.9821 |
-1.2540 |
-0.9017 |
| H9 |
-1.9821 |
1.2540 |
0.9017 |
|
-1.9821 |
1.2540 |
0.9017 |
| H10 |
-1.9821 |
1.2540 |
-0.9017 |
|
-1.9821 |
1.2540 |
-0.9017 |
| H11 |
1.9821 |
-1.2540 |
0.9017 |
|
1.9821 |
-1.2540 |
0.9017 |
| H12 |
1.9821 |
-1.2540 |
-0.9017 |
|
1.9821 |
-1.2540 |
-0.9017 |
| H13 |
1.9821 |
1.2540 |
0.9017 |
|
1.9821 |
1.2540 |
0.9017 |
| H14 |
1.9821 |
1.2540 |
-0.9017 |
|
1.9821 |
1.2540 |
-0.9017 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3295 |
2.1388 |
1.5513 |
1.5513 |
2.1388 |
2.9023 |
2.9023 |
2.2559 |
2.2559 |
2.9023 |
2.9023 |
2.2559 |
2.2559 |
| C2 |
1.3295 |
|
1.5513 |
2.1388 |
2.1388 |
1.5513 |
2.2559 |
2.2559 |
2.9023 |
2.9023 |
2.2559 |
2.2559 |
2.9023 |
2.9023 |
| C3 |
2.1388 |
1.5513 |
| 1.6306 |
3.4920 |
3.0879 |
3.6659 |
3.6659 |
4.1866 |
4.1866 |
1.0943 |
1.0943 |
2.2993 |
2.2993 |
| C4 |
1.5513 |
2.1388 |
1.6306 |
| 3.0879 |
3.4920 |
4.1866 |
4.1866 |
3.6659 |
3.6659 |
2.2993 |
2.2993 |
1.0943 |
1.0943 |
| C5 |
1.5513 |
2.1388 |
3.4920 |
3.0879 |
| 1.6306 |
2.2993 |
2.2993 |
1.0943 |
1.0943 |
4.1866 |
4.1866 |
3.6659 |
3.6659 |
| C6 |
2.1388 |
1.5513 |
3.0879 |
3.4920 |
1.6306 |
|
1.0943 |
1.0943 |
2.2993 |
2.2993 |
3.6659 |
3.6659 |
4.1866 |
4.1866 |
| H7 |
2.9023 |
2.2559 |
3.6659 |
4.1866 |
2.2993 |
1.0943 |
| 1.8034 |
2.5079 |
3.0890 |
3.9642 |
4.3551 |
4.6909 |
5.0256 |
| H8 |
2.9023 |
2.2559 |
3.6659 |
4.1866 |
2.2993 |
1.0943 |
1.8034 |
| 3.0890 |
2.5079 |
4.3551 |
3.9642 |
5.0256 |
4.6909 |
| H9 |
2.2559 |
2.9023 |
4.1866 |
3.6659 |
1.0943 |
2.2993 |
2.5079 |
3.0890 |
| 1.8034 |
4.6909 |
5.0256 |
3.9642 |
4.3551 |
| H10 |
2.2559 |
2.9023 |
4.1866 |
3.6659 |
1.0943 |
2.2993 |
3.0890 |
2.5079 |
1.8034 |
| 5.0256 |
4.6909 |
4.3551 |
3.9642 |
| H11 |
2.9023 |
2.2559 |
1.0943 |
2.2993 |
4.1866 |
3.6659 |
3.9642 |
4.3551 |
4.6909 |
5.0256 |
| 1.8034 |
2.5079 |
3.0890 |
| H12 |
2.9023 |
2.2559 |
1.0943 |
2.2993 |
4.1866 |
3.6659 |
4.3551 |
3.9642 |
5.0256 |
4.6909 |
1.8034 |
| 3.0890 |
2.5079 |
| H13 |
2.2559 |
2.9023 |
2.2993 |
1.0943 |
3.6659 |
4.1866 |
4.6909 |
5.0256 |
3.9642 |
4.3551 |
2.5079 |
3.0890 |
| 1.8034 |
| H14 |
2.2559 |
2.9023 |
2.2993 |
1.0943 |
3.6659 |
4.1866 |
5.0256 |
4.6909 |
4.3551 |
3.9642 |
3.0890 |
2.5079 |
1.8034 |
|
Maximum atom distance is 5.0256Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.569 |
|
C1 |
C2 |
C6 |
95.569 |
|
C1 |
C4 |
C3 |
84.431 |
|
C1 |
C5 |
C6 |
84.431 |
|
C2 |
C1 |
C4 |
95.569 |
|
C2 |
C1 |
C5 |
95.569 |
|
C2 |
C3 |
C4 |
84.431 |
|
C2 |
C6 |
C5 |
84.431 |
|
C3 |
C2 |
C6 |
168.862 |
|
C4 |
C1 |
C5 |
168.862 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H13 |
115.939 |
|
C1 |
C4 |
H14 |
115.939 |
|
C1 |
C5 |
H9 |
115.939 |
|
C1 |
C5 |
H10 |
115.939 |
|
C2 |
C3 |
H11 |
115.939 |
|
C2 |
C3 |
H12 |
115.939 |
|
C2 |
C6 |
H7 |
115.939 |
|
C2 |
C6 |
H8 |
115.939 |
|
C3 |
C4 |
H13 |
113.633 |
|
C3 |
C4 |
H14 |
113.633 |
|
C4 |
C3 |
H11 |
113.633 |
|
C4 |
C3 |
H12 |
113.633 |
|
C5 |
C6 |
H7 |
113.633 |
|
C5 |
C6 |
H8 |
113.633 |
|
C6 |
C5 |
H9 |
113.633 |
|
C6 |
C5 |
H10 |
113.633 |
|
H7 |
C6 |
H8 |
110.974 |
|
H9 |
C5 |
H10 |
110.974 |
|
H11 |
C3 |
H12 |
110.974 |
|
H13 |
C4 |
H14 |
110.974 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.