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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
HF/aug-cc-pVTZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6473 |
0.0000 |
|
0.0000 |
0.6473 |
0.0000 |
| C2 |
0.0000 |
-0.6473 |
0.0000 |
|
0.0000 |
-0.6473 |
0.0000 |
| C3 |
1.5183 |
-0.7969 |
0.0000 |
|
1.5183 |
-0.7969 |
0.0000 |
| C4 |
1.5183 |
0.7969 |
0.0000 |
|
1.5183 |
0.7969 |
0.0000 |
| C5 |
-1.5183 |
0.7969 |
0.0000 |
|
-1.5183 |
0.7969 |
0.0000 |
| C6 |
-1.5183 |
-0.7969 |
0.0000 |
|
-1.5183 |
-0.7969 |
0.0000 |
| H7 |
-1.9614 |
-1.2454 |
0.8806 |
|
-1.9614 |
-1.2454 |
0.8806 |
| H8 |
-1.9614 |
-1.2454 |
-0.8806 |
|
-1.9614 |
-1.2454 |
-0.8806 |
| H9 |
-1.9614 |
1.2454 |
0.8806 |
|
-1.9614 |
1.2454 |
0.8806 |
| H10 |
-1.9614 |
1.2454 |
-0.8806 |
|
-1.9614 |
1.2454 |
-0.8806 |
| H11 |
1.9614 |
-1.2454 |
0.8806 |
|
1.9614 |
-1.2454 |
0.8806 |
| H12 |
1.9614 |
-1.2454 |
-0.8806 |
|
1.9614 |
-1.2454 |
-0.8806 |
| H13 |
1.9614 |
1.2454 |
0.8806 |
|
1.9614 |
1.2454 |
0.8806 |
| H14 |
1.9614 |
1.2454 |
-0.8806 |
|
1.9614 |
1.2454 |
-0.8806 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2947 |
2.0955 |
1.5256 |
1.5256 |
2.0955 |
2.8644 |
2.8644 |
2.2316 |
2.2316 |
2.8644 |
2.8644 |
2.2316 |
2.2316 |
| C2 |
1.2947 |
|
1.5256 |
2.0955 |
2.0955 |
1.5256 |
2.2316 |
2.2316 |
2.8644 |
2.8644 |
2.2316 |
2.2316 |
2.8644 |
2.8644 |
| C3 |
2.0955 |
1.5256 |
|
1.5938 |
3.4294 |
3.0365 |
3.6173 |
3.6173 |
4.1297 |
4.1297 |
1.0830 |
1.0830 |
2.2678 |
2.2678 |
| C4 |
1.5256 |
2.0955 |
1.5938 |
| 3.0365 |
3.4294 |
4.1297 |
4.1297 |
3.6173 |
3.6173 |
2.2678 |
2.2678 |
1.0830 |
1.0830 |
| C5 |
1.5256 |
2.0955 |
3.4294 |
3.0365 |
|
1.5938 |
2.2678 |
2.2678 |
1.0830 |
1.0830 |
4.1297 |
4.1297 |
3.6173 |
3.6173 |
| C6 |
2.0955 |
1.5256 |
3.0365 |
3.4294 |
1.5938 |
|
1.0830 |
1.0830 |
2.2678 |
2.2678 |
3.6173 |
3.6173 |
4.1297 |
4.1297 |
| H7 |
2.8644 |
2.2316 |
3.6173 |
4.1297 |
2.2678 |
1.0830 |
| 1.7612 |
2.4908 |
3.0506 |
3.9228 |
4.3000 |
4.6467 |
4.9693 |
| H8 |
2.8644 |
2.2316 |
3.6173 |
4.1297 |
2.2678 |
1.0830 |
1.7612 |
| 3.0506 |
2.4908 |
4.3000 |
3.9228 |
4.9693 |
4.6467 |
| H9 |
2.2316 |
2.8644 |
4.1297 |
3.6173 |
1.0830 |
2.2678 |
2.4908 |
3.0506 |
| 1.7612 |
4.6467 |
4.9693 |
3.9228 |
4.3000 |
| H10 |
2.2316 |
2.8644 |
4.1297 |
3.6173 |
1.0830 |
2.2678 |
3.0506 |
2.4908 |
1.7612 |
| 4.9693 |
4.6467 |
4.3000 |
3.9228 |
| H11 |
2.8644 |
2.2316 |
1.0830 |
2.2678 |
4.1297 |
3.6173 |
3.9228 |
4.3000 |
4.6467 |
4.9693 |
| 1.7612 |
2.4908 |
3.0506 |
| H12 |
2.8644 |
2.2316 |
1.0830 |
2.2678 |
4.1297 |
3.6173 |
4.3000 |
3.9228 |
4.9693 |
4.6467 |
1.7612 |
| 3.0506 |
2.4908 |
| H13 |
2.2316 |
2.8644 |
2.2678 |
1.0830 |
3.6173 |
4.1297 |
4.6467 |
4.9693 |
3.9228 |
4.3000 |
2.4908 |
3.0506 |
| 1.7612 |
| H14 |
2.2316 |
2.8644 |
2.2678 |
1.0830 |
3.6173 |
4.1297 |
4.9693 |
4.6467 |
4.3000 |
3.9228 |
3.0506 |
2.4908 |
1.7612 |
|
Maximum atom distance is 4.9693Å
between atoms H7 and H14.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
95.625 |
|
C1 |
C2 |
C6 |
95.625 |
|
C1 |
C4 |
C3 |
84.375 |
|
C1 |
C5 |
C6 |
84.375 |
|
C2 |
C1 |
C4 |
95.625 |
|
C2 |
C1 |
C5 |
95.625 |
|
C2 |
C3 |
C4 |
84.375 |
|
C2 |
C6 |
C5 |
84.375 |
|
C3 |
C2 |
C6 |
168.749 |
|
C4 |
C1 |
C5 |
168.749 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
H13 |
116.600 |
|
C1 |
C4 |
H14 |
116.600 |
|
C1 |
C5 |
H9 |
116.600 |
|
C1 |
C5 |
H10 |
116.600 |
|
C2 |
C3 |
H11 |
116.600 |
|
C2 |
C3 |
H12 |
116.600 |
|
C2 |
C6 |
H7 |
116.600 |
|
C2 |
C6 |
H8 |
116.600 |
|
C3 |
C4 |
H13 |
114.465 |
|
C3 |
C4 |
H14 |
114.465 |
|
C4 |
C3 |
H11 |
114.465 |
|
C4 |
C3 |
H12 |
114.465 |
|
C5 |
C6 |
H7 |
114.465 |
|
C5 |
C6 |
H8 |
114.465 |
|
C6 |
C5 |
H9 |
114.465 |
|
C6 |
C5 |
H10 |
114.465 |
|
H7 |
C6 |
H8 |
108.795 |
|
H9 |
C5 |
H10 |
108.795 |
|
H11 |
C3 |
H12 |
108.795 |
|
H13 |
C4 |
H14 |
108.795 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.