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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
B3LYPultrafine/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7485 |
0.0000 |
-0.3132 |
|
0.0000 |
0.7485 |
-0.3132 |
| C2 |
-0.7485 |
0.0000 |
-0.3132 |
|
0.0000 |
-0.7485 |
-0.3132 |
| C3 |
0.0000 |
1.1379 |
0.3113 |
|
1.1379 |
0.0000 |
0.3113 |
| C4 |
0.0000 |
-1.1379 |
0.3113 |
|
-1.1379 |
0.0000 |
0.3113 |
| H5 |
1.4189 |
0.0000 |
-1.1591 |
|
0.0000 |
1.4189 |
-1.1591 |
| H6 |
-1.4189 |
0.0000 |
-1.1591 |
|
0.0000 |
-1.4189 |
-1.1591 |
| H7 |
0.0000 |
2.0828 |
-0.2269 |
|
2.0828 |
0.0000 |
-0.2269 |
| H8 |
0.0000 |
-2.0828 |
-0.2269 |
|
-2.0828 |
0.0000 |
-0.2269 |
| H9 |
0.0000 |
1.2471 |
1.3979 |
|
1.2471 |
0.0000 |
1.3979 |
| H10 |
0.0000 |
-1.2471 |
1.3979 |
|
-1.2471 |
0.0000 |
1.3979 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4970 |
1.4984 |
1.4984 |
1.0793 |
2.3266 |
2.2149 |
2.2149 |
2.2458 |
2.2458 |
| C2 |
1.4970 |
|
1.4984 |
1.4984 |
2.3266 |
1.0793 |
2.2149 |
2.2149 |
2.2458 |
2.2458 |
| C3 |
1.4984 |
1.4984 |
| 2.2759 |
2.3388 |
2.3388 |
1.0874 |
3.2654 |
1.0921 |
2.6209 |
| C4 |
1.4984 |
1.4984 |
2.2759 |
| 2.3388 |
2.3388 |
3.2654 |
1.0874 |
2.6209 |
1.0921 |
| H5 |
1.0793 |
2.3266 |
2.3388 |
2.3388 |
| 2.8379 |
2.6871 |
2.6871 |
3.1792 |
3.1792 |
| H6 |
2.3266 |
1.0793 |
2.3388 |
2.3388 |
2.8379 |
| 2.6871 |
2.6871 |
3.1792 |
3.1792 |
| H7 |
2.2149 |
2.2149 |
1.0874 |
3.2654 |
2.6871 |
2.6871 |
| 4.1657 |
1.8272 |
3.7052 |
| H8 |
2.2149 |
2.2149 |
3.2654 |
1.0874 |
2.6871 |
2.6871 |
4.1657 |
| 3.7052 |
1.8272 |
| H9 |
2.2458 |
2.2458 |
1.0921 |
2.6209 |
3.1792 |
3.1792 |
1.8272 |
3.7052 |
| 2.4942 |
| H10 |
2.2458 |
2.2458 |
2.6209 |
1.0921 |
3.1792 |
3.1792 |
3.7052 |
1.8272 |
2.4942 |
|
Maximum atom distance is 4.1657Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.030 |
|
C1 |
C2 |
C4 |
60.030 |
|
C1 |
C3 |
C2 |
59.940 |
|
C1 |
C4 |
C2 |
59.940 |
|
C2 |
C1 |
C3 |
60.030 |
|
C2 |
C1 |
C4 |
60.030 |
|
C3 |
C1 |
C4 |
98.829 |
|
C3 |
C2 |
C4 |
98.829 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
128.400 |
|
C1 |
C3 |
H7 |
116.977 |
|
C1 |
C3 |
H9 |
119.381 |
|
C1 |
C4 |
H8 |
116.977 |
|
C1 |
C4 |
H10 |
119.381 |
|
C2 |
C1 |
H5 |
128.400 |
|
C2 |
C3 |
H7 |
116.977 |
|
C2 |
C3 |
H9 |
119.381 |
|
C2 |
C4 |
H8 |
116.977 |
|
C2 |
C4 |
H10 |
119.381 |
|
C3 |
C1 |
H5 |
129.563 |
|
C3 |
C2 |
H6 |
129.563 |
|
C4 |
C1 |
H5 |
129.563 |
|
C4 |
C2 |
H6 |
129.563 |
|
H7 |
C3 |
H9 |
113.926 |
|
H8 |
C4 |
H10 |
113.926 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.