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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
HF/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7347 |
0.0000 |
-0.3248 |
|
0.0000 |
0.7347 |
-0.3248 |
| C2 |
-0.7347 |
0.0000 |
-0.3248 |
|
0.0000 |
-0.7347 |
-0.3248 |
| C3 |
0.0000 |
1.1271 |
0.3161 |
|
1.1271 |
0.0000 |
0.3161 |
| C4 |
0.0000 |
-1.1271 |
0.3161 |
|
-1.1271 |
0.0000 |
0.3161 |
| H5 |
1.4361 |
0.0000 |
-1.1324 |
|
0.0000 |
1.4361 |
-1.1324 |
| H6 |
-1.4361 |
0.0000 |
-1.1324 |
|
0.0000 |
-1.4361 |
-1.1324 |
| H7 |
0.0000 |
2.0692 |
-0.2095 |
|
2.0692 |
0.0000 |
-0.2095 |
| H8 |
0.0000 |
-2.0692 |
-0.2095 |
|
-2.0692 |
0.0000 |
-0.2095 |
| H9 |
0.0000 |
1.2218 |
1.3943 |
|
1.2218 |
0.0000 |
1.3943 |
| H10 |
0.0000 |
-1.2218 |
1.3943 |
|
-1.2218 |
0.0000 |
1.3943 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4694 |
1.4903 |
1.4903 |
1.0696 |
2.3161 |
2.1988 |
2.1988 |
2.2333 |
2.2333 |
| C2 |
1.4694 |
|
1.4903 |
1.4903 |
2.3161 |
1.0696 |
2.1988 |
2.1988 |
2.2333 |
2.2333 |
| C3 |
1.4903 |
1.4903 |
| 2.2543 |
2.3304 |
2.3304 |
1.0788 |
3.2393 |
1.0823 |
2.5845 |
| C4 |
1.4903 |
1.4903 |
2.2543 |
| 2.3304 |
2.3304 |
3.2393 |
1.0788 |
2.5845 |
1.0823 |
| H5 |
1.0696 |
2.3161 |
2.3304 |
2.3304 |
| 2.8721 |
2.6825 |
2.6825 |
3.1526 |
3.1526 |
| H6 |
2.3161 |
1.0696 |
2.3304 |
2.3304 |
2.8721 |
| 2.6825 |
2.6825 |
3.1526 |
3.1526 |
| H7 |
2.1988 |
2.1988 |
1.0788 |
3.2393 |
2.6825 |
2.6825 |
| 4.1384 |
1.8139 |
3.6610 |
| H8 |
2.1988 |
2.1988 |
3.2393 |
1.0788 |
2.6825 |
2.6825 |
4.1384 |
| 3.6610 |
1.8139 |
| H9 |
2.2333 |
2.2333 |
1.0823 |
2.5845 |
3.1526 |
3.1526 |
1.8139 |
3.6610 |
| 2.4436 |
| H10 |
2.2333 |
2.2333 |
2.5845 |
1.0823 |
3.1526 |
3.1526 |
3.6610 |
1.8139 |
2.4436 |
|
Maximum atom distance is 4.1384Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.463 |
|
C1 |
C2 |
C4 |
60.463 |
|
C1 |
C3 |
C2 |
59.074 |
|
C1 |
C4 |
C2 |
59.074 |
|
C2 |
C1 |
C3 |
60.463 |
|
C2 |
C1 |
C4 |
60.463 |
|
C3 |
C1 |
C4 |
98.280 |
|
C3 |
C2 |
C4 |
98.280 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
130.973 |
|
C1 |
C3 |
H7 |
116.805 |
|
C1 |
C3 |
H9 |
119.640 |
|
C1 |
C4 |
H8 |
116.805 |
|
C1 |
C4 |
H10 |
119.640 |
|
C2 |
C1 |
H5 |
130.973 |
|
C2 |
C3 |
H7 |
116.805 |
|
C2 |
C3 |
H9 |
119.640 |
|
C2 |
C4 |
H8 |
116.805 |
|
C2 |
C4 |
H10 |
119.640 |
|
C3 |
C1 |
H5 |
130.388 |
|
C3 |
C2 |
H6 |
130.388 |
|
C4 |
C1 |
H5 |
130.388 |
|
C4 |
C2 |
H6 |
130.388 |
|
H7 |
C3 |
H9 |
114.140 |
|
H8 |
C4 |
H10 |
114.140 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.