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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
LSDA/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6714 |
1.2037 |
|
1.2037 |
0.6714 |
0.0000 |
| C2 |
0.0000 |
-0.6714 |
1.2037 |
|
1.2037 |
-0.6714 |
0.0000 |
| C3 |
0.0000 |
-1.0143 |
-0.2791 |
|
-0.2791 |
-1.0143 |
0.0000 |
| C4 |
0.0000 |
1.0143 |
-0.2791 |
|
-0.2791 |
1.0143 |
0.0000 |
| C5 |
1.0541 |
0.0000 |
-0.7996 |
|
-0.7996 |
0.0000 |
1.0541 |
| C6 |
-1.0541 |
0.0000 |
-0.7996 |
|
-0.7996 |
0.0000 |
-1.0541 |
| H7 |
0.0000 |
1.3791 |
2.0429 |
|
2.0429 |
1.3791 |
0.0000 |
| H8 |
0.0000 |
-1.3791 |
2.0429 |
|
2.0429 |
-1.3791 |
0.0000 |
| H9 |
0.0000 |
-2.0797 |
-0.5781 |
|
-0.5781 |
-2.0797 |
0.0000 |
| H10 |
0.0000 |
2.0797 |
-0.5781 |
|
-0.5781 |
2.0797 |
0.0000 |
| H11 |
2.0488 |
0.0000 |
-0.3080 |
|
-0.3080 |
0.0000 |
2.0488 |
| H12 |
-2.0488 |
0.0000 |
-0.3080 |
|
-0.3080 |
0.0000 |
-2.0488 |
| H13 |
-1.1475 |
0.0000 |
-1.9071 |
|
-1.9071 |
0.0000 |
-1.1475 |
| H14 |
1.1475 |
0.0000 |
-1.9071 |
|
-1.9071 |
0.0000 |
1.1475 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3429 |
2.2451 |
1.5220 |
2.3612 |
2.3612 |
1.0977 |
2.2156 |
3.2777 |
2.2711 |
2.6331 |
2.6331 |
3.3830 |
3.3830 |
| C2 |
1.3429 |
|
1.5220 |
2.2451 |
2.3612 |
2.3612 |
2.2156 |
1.0977 |
2.2711 |
3.2777 |
2.6331 |
2.6331 |
3.3830 |
3.3830 |
| C3 |
2.2451 |
1.5220 |
| 2.0287 |
1.5527 |
1.5527 |
3.3347 |
2.3505 |
1.1065 |
3.1084 |
2.2863 |
2.2863 |
2.2351 |
2.2351 |
| C4 |
1.5220 |
2.2451 |
2.0287 |
|
1.5527 |
1.5527 |
2.3505 |
3.3347 |
3.1084 |
1.1065 |
2.2863 |
2.2863 |
2.2351 |
2.2351 |
| C5 |
2.3612 |
2.3612 |
1.5527 |
1.5527 |
| 2.1082 |
3.3306 |
3.3306 |
2.3421 |
2.3421 |
1.1095 |
3.1415 |
2.4644 |
1.1114 |
| C6 |
2.3612 |
2.3612 |
1.5527 |
1.5527 |
2.1082 |
| 3.3306 |
3.3306 |
2.3421 |
2.3421 |
3.1415 |
1.1095 |
1.1114 |
2.4644 |
| H7 |
1.0977 |
2.2156 |
3.3347 |
2.3505 |
3.3306 |
3.3306 |
| 2.7582 |
4.3397 |
2.7130 |
3.4097 |
3.4097 |
4.3383 |
4.3383 |
| H8 |
2.2156 |
1.0977 |
2.3505 |
3.3347 |
3.3306 |
3.3306 |
2.7582 |
| 2.7130 |
4.3397 |
3.4097 |
3.4097 |
4.3383 |
4.3383 |
| H9 |
3.2777 |
2.2711 |
1.1065 |
3.1084 |
2.3421 |
2.3421 |
4.3397 |
2.7130 |
| 4.1594 |
2.9318 |
2.9318 |
2.7218 |
2.7218 |
| H10 |
2.2711 |
3.2777 |
3.1084 |
1.1065 |
2.3421 |
2.3421 |
2.7130 |
4.3397 |
4.1594 |
| 2.9318 |
2.9318 |
2.7218 |
2.7218 |
| H11 |
2.6331 |
2.6331 |
2.2863 |
2.2863 |
1.1095 |
3.1415 |
3.4097 |
3.4097 |
2.9318 |
2.9318 |
| 4.0975 |
3.5739 |
1.8356 |
| H12 |
2.6331 |
2.6331 |
2.2863 |
2.2863 |
3.1415 |
1.1095 |
3.4097 |
3.4097 |
2.9318 |
2.9318 |
4.0975 |
| 1.8356 |
3.5739 |
| H13 |
3.3830 |
3.3830 |
2.2351 |
2.2351 |
2.4644 |
1.1114 |
4.3383 |
4.3383 |
2.7218 |
2.7218 |
3.5739 |
1.8356 |
| 2.2949 |
| H14 |
3.3830 |
3.3830 |
2.2351 |
2.2351 |
1.1114 |
2.4644 |
4.3383 |
4.3383 |
2.7218 |
2.7218 |
1.8356 |
3.5739 |
2.2949 |
|
Maximum atom distance is 4.3397Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
103.020 |
|
C1 |
C4 |
C5 |
100.337 |
|
C1 |
C4 |
C6 |
100.337 |
|
C2 |
C1 |
C4 |
103.020 |
|
C2 |
C3 |
C5 |
100.337 |
|
C2 |
C3 |
C6 |
100.337 |
|
C3 |
C5 |
C4 |
81.577 |
|
C3 |
C6 |
C4 |
81.577 |
|
C5 |
C3 |
C6 |
85.511 |
|
C5 |
C4 |
C6 |
85.511 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
130.141 |
|
C1 |
C4 |
H10 |
118.696 |
|
C2 |
C1 |
H7 |
130.141 |
|
C2 |
C3 |
H9 |
118.696 |
|
C3 |
C2 |
H8 |
126.839 |
|
C3 |
C5 |
H11 |
117.390 |
|
C3 |
C5 |
H14 |
113.021 |
|
C3 |
C6 |
H12 |
117.390 |
|
C3 |
C6 |
H13 |
113.021 |
|
C4 |
C1 |
H7 |
126.839 |
|
C4 |
C5 |
H11 |
117.390 |
|
C4 |
C5 |
H14 |
113.021 |
|
C4 |
C6 |
H12 |
117.390 |
|
C4 |
C6 |
H13 |
113.021 |
|
C5 |
C3 |
H9 |
122.574 |
|
C5 |
C4 |
H10 |
122.574 |
|
C6 |
C3 |
H9 |
122.574 |
|
C6 |
C4 |
H10 |
122.574 |
|
H11 |
C5 |
H14 |
111.483 |
|
H12 |
C6 |
H13 |
111.483 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.