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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[2.1.1]hex-2-ene)
1A1 C2V
1910171554
InChI=1S/C6H8/c1-2-6-3-5(1)4-6/h1-2,5-6H,3-4H2 INChIKey=YWDBHFZUBPOPRQ-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6675 |
1.2115 |
|
1.2115 |
0.6675 |
0.0000 |
| C2 |
0.0000 |
-0.6675 |
1.2115 |
|
1.2115 |
-0.6675 |
0.0000 |
| C3 |
0.0000 |
-1.0179 |
-0.2799 |
|
-0.2799 |
-1.0179 |
0.0000 |
| C4 |
0.0000 |
1.0179 |
-0.2799 |
|
-0.2799 |
1.0179 |
0.0000 |
| C5 |
1.0614 |
0.0000 |
-0.8055 |
|
-0.8055 |
0.0000 |
1.0614 |
| C6 |
-1.0614 |
0.0000 |
-0.8055 |
|
-0.8055 |
0.0000 |
-1.0614 |
| H7 |
0.0000 |
1.3675 |
2.0360 |
|
2.0360 |
1.3675 |
0.0000 |
| H8 |
0.0000 |
-1.3675 |
2.0360 |
|
2.0360 |
-1.3675 |
0.0000 |
| H9 |
0.0000 |
-2.0684 |
-0.5722 |
|
-0.5722 |
-2.0684 |
0.0000 |
| H10 |
0.0000 |
2.0684 |
-0.5722 |
|
-0.5722 |
2.0684 |
0.0000 |
| H11 |
2.0426 |
0.0000 |
-0.3233 |
|
-0.3233 |
0.0000 |
2.0426 |
| H12 |
-2.0426 |
0.0000 |
-0.3233 |
|
-0.3233 |
0.0000 |
-2.0426 |
| H13 |
-1.1586 |
0.0000 |
-1.8970 |
|
-1.8970 |
0.0000 |
-1.1586 |
| H14 |
1.1586 |
0.0000 |
-1.8970 |
|
-1.8970 |
0.0000 |
1.1586 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3350 |
2.2505 |
1.5320 |
2.3749 |
2.3749 |
1.0815 |
2.1956 |
3.2660 |
2.2680 |
2.6407 |
2.6407 |
3.3839 |
3.3839 |
| C2 |
1.3350 |
|
1.5320 |
2.2505 |
2.3749 |
2.3749 |
2.1956 |
1.0815 |
2.2680 |
3.2660 |
2.6407 |
2.6407 |
3.3839 |
3.3839 |
| C3 |
2.2505 |
1.5320 |
| 2.0358 |
1.5617 |
1.5617 |
3.3246 |
2.3420 |
1.0904 |
3.1002 |
2.2826 |
2.2826 |
2.2347 |
2.2347 |
| C4 |
1.5320 |
2.2505 |
2.0358 |
|
1.5617 |
1.5617 |
2.3420 |
3.3246 |
3.1002 |
1.0904 |
2.2826 |
2.2826 |
2.2347 |
2.2347 |
| C5 |
2.3749 |
2.3749 |
1.5617 |
1.5617 |
| 2.1227 |
3.3272 |
3.3272 |
2.3365 |
2.3365 |
1.0934 |
3.1412 |
2.4738 |
1.0958 |
| C6 |
2.3749 |
2.3749 |
1.5617 |
1.5617 |
2.1227 |
| 3.3272 |
3.3272 |
2.3365 |
2.3365 |
3.1412 |
1.0934 |
1.0958 |
2.4738 |
| H7 |
1.0815 |
2.1956 |
3.3246 |
2.3420 |
3.3272 |
3.3272 |
| 2.7350 |
4.3137 |
2.7007 |
3.4071 |
3.4071 |
4.3221 |
4.3221 |
| H8 |
2.1956 |
1.0815 |
2.3420 |
3.3246 |
3.3272 |
3.3272 |
2.7350 |
| 2.7007 |
4.3137 |
3.4071 |
3.4071 |
4.3221 |
4.3221 |
| H9 |
3.2660 |
2.2680 |
1.0904 |
3.1002 |
2.3365 |
2.3365 |
4.3137 |
2.7007 |
| 4.1369 |
2.9177 |
2.9177 |
2.7159 |
2.7159 |
| H10 |
2.2680 |
3.2660 |
3.1002 |
1.0904 |
2.3365 |
2.3365 |
2.7007 |
4.3137 |
4.1369 |
| 2.9177 |
2.9177 |
2.7159 |
2.7159 |
| H11 |
2.6407 |
2.6407 |
2.2826 |
2.2826 |
1.0934 |
3.1412 |
3.4071 |
3.4071 |
2.9177 |
2.9177 |
| 4.0853 |
3.5672 |
1.8050 |
| H12 |
2.6407 |
2.6407 |
2.2826 |
2.2826 |
3.1412 |
1.0934 |
3.4071 |
3.4071 |
2.9177 |
2.9177 |
4.0853 |
| 1.8050 |
3.5672 |
| H13 |
3.3839 |
3.3839 |
2.2347 |
2.2347 |
2.4738 |
1.0958 |
4.3221 |
4.3221 |
2.7159 |
2.7159 |
3.5672 |
1.8050 |
| 2.3173 |
| H14 |
3.3839 |
3.3839 |
2.2347 |
2.2347 |
1.0958 |
2.4738 |
4.3221 |
4.3221 |
2.7159 |
2.7159 |
1.8050 |
3.5672 |
2.3173 |
|
Maximum atom distance is 4.3221Å
between atoms H7 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.223 |
|
C1 |
C4 |
C5 |
100.287 |
|
C1 |
C4 |
C6 |
100.287 |
|
C2 |
C1 |
C4 |
103.223 |
|
C2 |
C3 |
C5 |
100.287 |
|
C2 |
C3 |
C6 |
100.287 |
|
C3 |
C5 |
C4 |
81.354 |
|
C3 |
C6 |
C4 |
81.354 |
|
C5 |
C3 |
C6 |
85.626 |
|
C5 |
C4 |
C6 |
85.626 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
130.332 |
|
C1 |
C4 |
H10 |
118.772 |
|
C2 |
C1 |
H7 |
130.332 |
|
C2 |
C3 |
H9 |
118.772 |
|
C3 |
C2 |
H8 |
126.445 |
|
C3 |
C5 |
H11 |
117.482 |
|
C3 |
C5 |
H14 |
113.303 |
|
C3 |
C6 |
H12 |
117.482 |
|
C3 |
C6 |
H13 |
113.303 |
|
C4 |
C1 |
H7 |
126.445 |
|
C4 |
C5 |
H11 |
117.482 |
|
C4 |
C5 |
H14 |
113.303 |
|
C4 |
C6 |
H12 |
117.482 |
|
C4 |
C6 |
H13 |
113.303 |
|
C5 |
C3 |
H9 |
122.528 |
|
C5 |
C4 |
H10 |
122.528 |
|
C6 |
C3 |
H9 |
122.528 |
|
C6 |
C4 |
H10 |
122.528 |
|
H11 |
C5 |
H14 |
111.078 |
|
H12 |
C6 |
H13 |
111.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.