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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H6 (Bicyclo[1.1.0]butane)
1A1 C2V
1910171554
InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2 INChIKey=LASLVGACQUUOEB-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7497 |
0.0000 |
-0.3190 |
|
0.0000 |
0.7497 |
-0.3190 |
| C2 |
-0.7497 |
0.0000 |
-0.3190 |
|
0.0000 |
-0.7497 |
-0.3190 |
| C3 |
0.0000 |
1.1384 |
0.3146 |
|
1.1384 |
0.0000 |
0.3146 |
| C4 |
0.0000 |
-1.1384 |
0.3146 |
|
-1.1384 |
0.0000 |
0.3146 |
| H5 |
1.4347 |
0.0000 |
-1.1621 |
|
0.0000 |
1.4347 |
-1.1621 |
| H6 |
-1.4347 |
0.0000 |
-1.1621 |
|
0.0000 |
-1.4347 |
-1.1621 |
| H7 |
0.0000 |
2.0925 |
-0.2221 |
|
2.0925 |
0.0000 |
-0.2221 |
| H8 |
0.0000 |
-2.0925 |
-0.2221 |
|
-2.0925 |
0.0000 |
-0.2221 |
| H9 |
0.0000 |
1.2340 |
1.4104 |
|
1.2340 |
0.0000 |
1.4104 |
| H10 |
0.0000 |
-1.2340 |
1.4104 |
|
-1.2340 |
0.0000 |
1.4104 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4994 |
1.5031 |
1.5031 |
1.0863 |
2.3415 |
2.2249 |
2.2249 |
2.2529 |
2.2529 |
| C2 |
1.4994 |
|
1.5031 |
1.5031 |
2.3415 |
1.0863 |
2.2249 |
2.2249 |
2.2529 |
2.2529 |
| C3 |
1.5031 |
1.5031 |
| 2.2768 |
2.3526 |
2.3526 |
1.0947 |
3.2752 |
1.1000 |
2.6132 |
| C4 |
1.5031 |
1.5031 |
2.2768 |
| 2.3526 |
2.3526 |
3.2752 |
1.0947 |
2.6132 |
1.1000 |
| H5 |
1.0863 |
2.3415 |
2.3526 |
2.3526 |
| 2.8694 |
2.7056 |
2.7056 |
3.1935 |
3.1935 |
| H6 |
2.3415 |
1.0863 |
2.3526 |
2.3526 |
2.8694 |
| 2.7056 |
2.7056 |
3.1935 |
3.1935 |
| H7 |
2.2249 |
2.2249 |
1.0947 |
3.2752 |
2.7056 |
2.7056 |
| 4.1851 |
1.8445 |
3.7055 |
| H8 |
2.2249 |
2.2249 |
3.2752 |
1.0947 |
2.7056 |
2.7056 |
4.1851 |
| 3.7055 |
1.8445 |
| H9 |
2.2529 |
2.2529 |
1.1000 |
2.6132 |
3.1935 |
3.1935 |
1.8445 |
3.7055 |
| 2.4679 |
| H10 |
2.2529 |
2.2529 |
2.6132 |
1.1000 |
3.1935 |
3.1935 |
3.7055 |
1.8445 |
2.4679 |
|
Maximum atom distance is 4.1851Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.081 |
|
C1 |
C2 |
C4 |
60.081 |
|
C1 |
C3 |
C2 |
59.837 |
|
C1 |
C4 |
C2 |
59.837 |
|
C2 |
C1 |
C3 |
60.081 |
|
C2 |
C1 |
C4 |
60.081 |
|
C3 |
C1 |
C4 |
98.461 |
|
C3 |
C2 |
C4 |
98.461 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
129.092 |
|
C1 |
C3 |
H7 |
116.965 |
|
C1 |
C3 |
H9 |
119.059 |
|
C1 |
C4 |
H8 |
116.965 |
|
C1 |
C4 |
H10 |
119.059 |
|
C2 |
C1 |
H5 |
129.092 |
|
C2 |
C3 |
H7 |
116.965 |
|
C2 |
C3 |
H9 |
119.059 |
|
C2 |
C4 |
H8 |
116.965 |
|
C2 |
C4 |
H10 |
119.059 |
|
C3 |
C1 |
H5 |
129.915 |
|
C3 |
C2 |
H6 |
129.915 |
|
C4 |
C1 |
H5 |
129.915 |
|
C4 |
C2 |
H6 |
129.915 |
|
H7 |
C3 |
H9 |
114.372 |
|
H8 |
C4 |
H10 |
114.372 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.