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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/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7326 |
0.0000 |
-0.3235 |
|
0.0000 |
0.7326 |
-0.3235 |
| C2 |
-0.7326 |
0.0000 |
-0.3235 |
|
0.0000 |
-0.7326 |
-0.3235 |
| C3 |
0.0000 |
1.1250 |
0.3147 |
|
1.1250 |
0.0000 |
0.3147 |
| C4 |
0.0000 |
-1.1250 |
0.3147 |
|
-1.1250 |
0.0000 |
0.3147 |
| H5 |
1.4331 |
0.0000 |
-1.1282 |
|
0.0000 |
1.4331 |
-1.1282 |
| H6 |
-1.4331 |
0.0000 |
-1.1282 |
|
0.0000 |
-1.4331 |
-1.1282 |
| H7 |
0.0000 |
2.0649 |
-0.2094 |
|
2.0649 |
0.0000 |
-0.2094 |
| H8 |
0.0000 |
-2.0649 |
-0.2094 |
|
-2.0649 |
0.0000 |
-0.2094 |
| H9 |
0.0000 |
1.2210 |
1.3903 |
|
1.2210 |
0.0000 |
1.3903 |
| H10 |
0.0000 |
-1.2210 |
1.3903 |
|
-1.2210 |
0.0000 |
1.3903 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4653 |
1.4865 |
1.4865 |
1.0669 |
2.3104 |
2.1940 |
2.1940 |
2.2281 |
2.2281 |
| C2 |
1.4653 |
|
1.4865 |
1.4865 |
2.3104 |
1.0669 |
2.1940 |
2.1940 |
2.2281 |
2.2281 |
| C3 |
1.4865 |
1.4865 |
| 2.2499 |
2.3241 |
2.3241 |
1.0762 |
3.2326 |
1.0798 |
2.5808 |
| C4 |
1.4865 |
1.4865 |
2.2499 |
| 2.3241 |
2.3241 |
3.2326 |
1.0762 |
2.5808 |
1.0798 |
| H5 |
1.0669 |
2.3104 |
2.3241 |
2.3241 |
| 2.8663 |
2.6762 |
2.6762 |
3.1444 |
3.1444 |
| H6 |
2.3104 |
1.0669 |
2.3241 |
2.3241 |
2.8663 |
| 2.6762 |
2.6762 |
3.1444 |
3.1444 |
| H7 |
2.1940 |
2.1940 |
1.0762 |
3.2326 |
2.6762 |
2.6762 |
| 4.1298 |
1.8086 |
3.6546 |
| H8 |
2.1940 |
2.1940 |
3.2326 |
1.0762 |
2.6762 |
2.6762 |
4.1298 |
| 3.6546 |
1.8086 |
| H9 |
2.2281 |
2.2281 |
1.0798 |
2.5808 |
3.1444 |
3.1444 |
1.8086 |
3.6546 |
| 2.4420 |
| H10 |
2.2281 |
2.2281 |
2.5808 |
1.0798 |
3.1444 |
3.1444 |
3.6546 |
1.8086 |
2.4420 |
|
Maximum atom distance is 4.1298Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.471 |
|
C1 |
C2 |
C4 |
60.471 |
|
C1 |
C3 |
C2 |
59.058 |
|
C1 |
C4 |
C2 |
59.058 |
|
C2 |
C1 |
C3 |
60.471 |
|
C2 |
C1 |
C4 |
60.471 |
|
C3 |
C1 |
C4 |
98.364 |
|
C3 |
C2 |
C4 |
98.364 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
131.040 |
|
C1 |
C3 |
H7 |
116.863 |
|
C1 |
C3 |
H9 |
119.667 |
|
C1 |
C4 |
H8 |
116.863 |
|
C1 |
C4 |
H10 |
119.667 |
|
C2 |
C1 |
H5 |
131.040 |
|
C2 |
C3 |
H7 |
116.863 |
|
C2 |
C3 |
H9 |
119.667 |
|
C2 |
C4 |
H8 |
116.863 |
|
C2 |
C4 |
H10 |
119.667 |
|
C3 |
C1 |
H5 |
130.350 |
|
C3 |
C2 |
H6 |
130.350 |
|
C4 |
C1 |
H5 |
130.350 |
|
C4 |
C2 |
H6 |
130.350 |
|
H7 |
C3 |
H9 |
114.043 |
|
H8 |
C4 |
H10 |
114.043 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.