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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
PBEPBEultrafine/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7471 |
0.0000 |
-0.3190 |
|
0.0000 |
0.7471 |
-0.3190 |
| C2 |
-0.7471 |
0.0000 |
-0.3190 |
|
0.0000 |
-0.7471 |
-0.3190 |
| C3 |
0.0000 |
1.1364 |
0.3143 |
|
1.1364 |
0.0000 |
0.3143 |
| C4 |
0.0000 |
-1.1364 |
0.3143 |
|
-1.1364 |
0.0000 |
0.3143 |
| H5 |
1.4319 |
0.0000 |
-1.1594 |
|
0.0000 |
1.4319 |
-1.1594 |
| H6 |
-1.4319 |
0.0000 |
-1.1594 |
|
0.0000 |
-1.4319 |
-1.1594 |
| H7 |
0.0000 |
2.0891 |
-0.2206 |
|
2.0891 |
0.0000 |
-0.2206 |
| H8 |
0.0000 |
-2.0891 |
-0.2206 |
|
-2.0891 |
0.0000 |
-0.2206 |
| H9 |
0.0000 |
1.2293 |
1.4082 |
|
1.2293 |
0.0000 |
1.4082 |
| H10 |
0.0000 |
-1.2293 |
1.4082 |
|
-1.2293 |
0.0000 |
1.4082 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4941 |
1.5002 |
1.5002 |
1.0841 |
2.3354 |
2.2209 |
2.2209 |
2.2478 |
2.2478 |
| C2 |
1.4941 |
|
1.5002 |
1.5002 |
2.3354 |
1.0841 |
2.2209 |
2.2209 |
2.2478 |
2.2478 |
| C3 |
1.5002 |
1.5002 |
| 2.2728 |
2.3481 |
2.3481 |
1.0926 |
3.2696 |
1.0978 |
2.6064 |
| C4 |
1.5002 |
1.5002 |
2.2728 |
| 2.3481 |
2.3481 |
3.2696 |
1.0926 |
2.6064 |
1.0978 |
| H5 |
1.0841 |
2.3354 |
2.3481 |
2.3481 |
| 2.8638 |
2.7012 |
2.7012 |
3.1865 |
3.1865 |
| H6 |
2.3354 |
1.0841 |
2.3481 |
2.3481 |
2.8638 |
| 2.7012 |
2.7012 |
3.1865 |
3.1865 |
| H7 |
2.2209 |
2.2209 |
1.0926 |
3.2696 |
2.7012 |
2.7012 |
| 4.1783 |
1.8418 |
3.6966 |
| H8 |
2.2209 |
2.2209 |
3.2696 |
1.0926 |
2.7012 |
2.7012 |
4.1783 |
| 3.6966 |
1.8418 |
| H9 |
2.2478 |
2.2478 |
1.0978 |
2.6064 |
3.1865 |
3.1865 |
1.8418 |
3.6966 |
| 2.4586 |
| H10 |
2.2478 |
2.2478 |
2.6064 |
1.0978 |
3.1865 |
3.1865 |
3.6966 |
1.8418 |
2.4586 |
|
Maximum atom distance is 4.1783Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.135 |
|
C1 |
C2 |
C4 |
60.135 |
|
C1 |
C3 |
C2 |
59.731 |
|
C1 |
C4 |
C2 |
59.731 |
|
C2 |
C1 |
C3 |
60.135 |
|
C2 |
C1 |
C4 |
60.135 |
|
C3 |
C1 |
C4 |
98.490 |
|
C3 |
C2 |
C4 |
98.490 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
129.177 |
|
C1 |
C3 |
H7 |
116.992 |
|
C1 |
C3 |
H9 |
118.995 |
|
C1 |
C4 |
H8 |
116.992 |
|
C1 |
C4 |
H10 |
118.995 |
|
C2 |
C1 |
H5 |
129.177 |
|
C2 |
C3 |
H7 |
116.992 |
|
C2 |
C3 |
H9 |
118.995 |
|
C2 |
C4 |
H8 |
116.992 |
|
C2 |
C4 |
H10 |
118.995 |
|
C3 |
C1 |
H5 |
129.928 |
|
C3 |
C2 |
H6 |
129.928 |
|
C4 |
C1 |
H5 |
129.928 |
|
C4 |
C2 |
H6 |
129.928 |
|
H7 |
C3 |
H9 |
114.457 |
|
H8 |
C4 |
H10 |
114.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.