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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
HF/CEP-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7462 |
0.0000 |
-0.3264 |
|
0.0000 |
0.7462 |
-0.3264 |
| C2 |
-0.7462 |
0.0000 |
-0.3264 |
|
0.0000 |
-0.7462 |
-0.3264 |
| C3 |
0.0000 |
1.1367 |
0.3190 |
|
1.1367 |
0.0000 |
0.3190 |
| C4 |
0.0000 |
-1.1367 |
0.3190 |
|
-1.1367 |
0.0000 |
0.3190 |
| H5 |
1.4482 |
0.0000 |
-1.1434 |
|
0.0000 |
1.4482 |
-1.1434 |
| H6 |
-1.4482 |
0.0000 |
-1.1434 |
|
0.0000 |
-1.4482 |
-1.1434 |
| H7 |
0.0000 |
2.0810 |
-0.2149 |
|
2.0810 |
0.0000 |
-0.2149 |
| H8 |
0.0000 |
-2.0810 |
-0.2149 |
|
-2.0810 |
0.0000 |
-0.2149 |
| H9 |
0.0000 |
1.2351 |
1.4026 |
|
1.2351 |
0.0000 |
1.4026 |
| H10 |
0.0000 |
-1.2351 |
1.4026 |
|
-1.2351 |
0.0000 |
1.4026 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4925 |
1.5052 |
1.5052 |
1.0772 |
2.3416 |
2.2136 |
2.2136 |
2.2521 |
2.2521 |
| C2 |
1.4925 |
|
1.5052 |
1.5052 |
2.3416 |
1.0772 |
2.2136 |
2.2136 |
2.2521 |
2.2521 |
| C3 |
1.5052 |
1.5052 |
| 2.2734 |
2.3512 |
2.3512 |
1.0848 |
3.2617 |
1.0880 |
2.6076 |
| C4 |
1.5052 |
1.5052 |
2.2734 |
| 2.3512 |
2.3512 |
3.2617 |
1.0848 |
2.6076 |
1.0880 |
| H5 |
1.0772 |
2.3416 |
2.3512 |
2.3512 |
| 2.8964 |
2.7000 |
2.7000 |
3.1788 |
3.1788 |
| H6 |
2.3416 |
1.0772 |
2.3512 |
2.3512 |
2.8964 |
| 2.7000 |
2.7000 |
3.1788 |
3.1788 |
| H7 |
2.2136 |
2.2136 |
1.0848 |
3.2617 |
2.7000 |
2.7000 |
| 4.1620 |
1.8253 |
3.6896 |
| H8 |
2.2136 |
2.2136 |
3.2617 |
1.0848 |
2.7000 |
2.7000 |
4.1620 |
| 3.6896 |
1.8253 |
| H9 |
2.2521 |
2.2521 |
1.0880 |
2.6076 |
3.1788 |
3.1788 |
1.8253 |
3.6896 |
| 2.4702 |
| H10 |
2.2521 |
2.2521 |
2.6076 |
1.0880 |
3.1788 |
3.1788 |
3.6896 |
1.8253 |
2.4702 |
|
Maximum atom distance is 4.1620Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.278 |
|
C1 |
C2 |
C4 |
60.278 |
|
C1 |
C3 |
C2 |
59.444 |
|
C1 |
C4 |
C2 |
59.444 |
|
C2 |
C1 |
C3 |
60.278 |
|
C2 |
C1 |
C4 |
60.278 |
|
C3 |
C1 |
C4 |
98.085 |
|
C3 |
C2 |
C4 |
98.085 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
130.668 |
|
C1 |
C3 |
H7 |
116.510 |
|
C1 |
C3 |
H9 |
119.693 |
|
C1 |
C4 |
H8 |
116.510 |
|
C1 |
C4 |
H10 |
119.693 |
|
C2 |
C1 |
H5 |
130.668 |
|
C2 |
C3 |
H7 |
116.510 |
|
C2 |
C3 |
H9 |
119.693 |
|
C2 |
C4 |
H8 |
116.510 |
|
C2 |
C4 |
H10 |
119.693 |
|
C3 |
C1 |
H5 |
130.417 |
|
C3 |
C2 |
H6 |
130.417 |
|
C4 |
C1 |
H5 |
130.417 |
|
C4 |
C2 |
H6 |
130.417 |
|
H7 |
C3 |
H9 |
114.294 |
|
H8 |
C4 |
H10 |
114.294 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.