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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 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
CID/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7389 |
0.0000 |
-0.3200 |
|
0.0000 |
0.7389 |
-0.3200 |
| C2 |
-0.7389 |
0.0000 |
-0.3200 |
|
0.0000 |
-0.7389 |
-0.3200 |
| C3 |
0.0000 |
1.1281 |
0.3137 |
|
1.1281 |
0.0000 |
0.3137 |
| C4 |
0.0000 |
-1.1281 |
0.3137 |
|
-1.1281 |
0.0000 |
0.3137 |
| H5 |
1.4318 |
0.0000 |
-1.1427 |
|
0.0000 |
1.4318 |
-1.1427 |
| H6 |
-1.4318 |
0.0000 |
-1.1427 |
|
0.0000 |
-1.4318 |
-1.1427 |
| H7 |
0.0000 |
2.0737 |
-0.2166 |
|
2.0737 |
0.0000 |
-0.2166 |
| H8 |
0.0000 |
-2.0737 |
-0.2166 |
|
-2.0737 |
0.0000 |
-0.2166 |
| H9 |
0.0000 |
1.2292 |
1.3971 |
|
1.2292 |
0.0000 |
1.3971 |
| H10 |
0.0000 |
-1.2292 |
1.3971 |
|
-1.2292 |
0.0000 |
1.3971 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4777 |
1.4900 |
1.4900 |
1.0756 |
2.3213 |
2.2038 |
2.2038 |
2.2372 |
2.2372 |
| C2 |
1.4777 |
|
1.4900 |
1.4900 |
2.3213 |
1.0756 |
2.2038 |
2.2038 |
2.2372 |
2.2372 |
| C3 |
1.4900 |
1.4900 |
| 2.2563 |
2.3332 |
2.3332 |
1.0841 |
3.2455 |
1.0880 |
2.5943 |
| C4 |
1.4900 |
1.4900 |
2.2563 |
| 2.3332 |
2.3332 |
3.2455 |
1.0841 |
2.5943 |
1.0880 |
| H5 |
1.0756 |
2.3213 |
2.3332 |
2.3332 |
| 2.8635 |
2.6848 |
2.6848 |
3.1641 |
3.1641 |
| H6 |
2.3213 |
1.0756 |
2.3332 |
2.3332 |
2.8635 |
| 2.6848 |
2.6848 |
3.1641 |
3.1641 |
| H7 |
2.2038 |
2.2038 |
1.0841 |
3.2455 |
2.6848 |
2.6848 |
| 4.1474 |
1.8213 |
3.6760 |
| H8 |
2.2038 |
2.2038 |
3.2455 |
1.0841 |
2.6848 |
2.6848 |
4.1474 |
| 3.6760 |
1.8213 |
| H9 |
2.2372 |
2.2372 |
1.0880 |
2.5943 |
3.1641 |
3.1641 |
1.8213 |
3.6760 |
| 2.4583 |
| H10 |
2.2372 |
2.2372 |
2.5943 |
1.0880 |
3.1641 |
3.1641 |
3.6760 |
1.8213 |
2.4583 |
|
Maximum atom distance is 4.1474Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.274 |
|
C1 |
C2 |
C4 |
60.274 |
|
C1 |
C3 |
C2 |
59.453 |
|
C1 |
C4 |
C2 |
59.453 |
|
C2 |
C1 |
C3 |
60.274 |
|
C2 |
C1 |
C4 |
60.274 |
|
C3 |
C1 |
C4 |
98.420 |
|
C3 |
C2 |
C4 |
98.420 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
130.106 |
|
C1 |
C3 |
H7 |
116.890 |
|
C1 |
C3 |
H9 |
119.591 |
|
C1 |
C4 |
H8 |
116.890 |
|
C1 |
C4 |
H10 |
119.591 |
|
C2 |
C1 |
H5 |
130.106 |
|
C2 |
C3 |
H7 |
116.890 |
|
C2 |
C3 |
H9 |
119.591 |
|
C2 |
C4 |
H8 |
116.890 |
|
C2 |
C4 |
H10 |
119.591 |
|
C3 |
C1 |
H5 |
130.147 |
|
C3 |
C2 |
H6 |
130.147 |
|
C4 |
C1 |
H5 |
130.147 |
|
C4 |
C2 |
H6 |
130.147 |
|
H7 |
C3 |
H9 |
113.958 |
|
H8 |
C4 |
H10 |
113.958 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.