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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
B1B95/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7404 |
0.0000 |
-0.3205 |
|
0.0000 |
0.7404 |
-0.3205 |
| C2 |
-0.7404 |
0.0000 |
-0.3205 |
|
0.0000 |
-0.7404 |
-0.3205 |
| C3 |
0.0000 |
1.1258 |
0.3137 |
|
1.1258 |
0.0000 |
0.3137 |
| C4 |
0.0000 |
-1.1258 |
0.3137 |
|
-1.1258 |
0.0000 |
0.3137 |
| H5 |
1.4319 |
0.0000 |
-1.1484 |
|
0.0000 |
1.4319 |
-1.1484 |
| H6 |
-1.4319 |
0.0000 |
-1.1484 |
|
0.0000 |
-1.4319 |
-1.1484 |
| H7 |
0.0000 |
2.0769 |
-0.2125 |
|
2.0769 |
0.0000 |
-0.2125 |
| H8 |
0.0000 |
-2.0769 |
-0.2125 |
|
-2.0769 |
0.0000 |
-0.2125 |
| H9 |
0.0000 |
1.2182 |
1.4019 |
|
1.2182 |
0.0000 |
1.4019 |
| H10 |
0.0000 |
-1.2182 |
1.4019 |
|
-1.2182 |
0.0000 |
1.4019 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4808 |
1.4892 |
1.4892 |
1.0787 |
2.3247 |
2.2076 |
2.2076 |
2.2358 |
2.2358 |
| C2 |
1.4808 |
|
1.4892 |
1.4892 |
2.3247 |
1.0787 |
2.2076 |
2.2076 |
2.2358 |
2.2358 |
| C3 |
1.4892 |
1.4892 |
| 2.2515 |
2.3357 |
2.3357 |
1.0870 |
3.2456 |
1.0921 |
2.5843 |
| C4 |
1.4892 |
1.4892 |
2.2515 |
| 2.3357 |
2.3357 |
3.2456 |
1.0870 |
2.5843 |
1.0921 |
| H5 |
1.0787 |
2.3247 |
2.3357 |
2.3357 |
| 2.8638 |
2.6907 |
2.6907 |
3.1684 |
3.1684 |
| H6 |
2.3247 |
1.0787 |
2.3357 |
2.3357 |
2.8638 |
| 2.6907 |
2.6907 |
3.1684 |
3.1684 |
| H7 |
2.2076 |
2.2076 |
1.0870 |
3.2456 |
2.6907 |
2.6907 |
| 4.1538 |
1.8285 |
3.6694 |
| H8 |
2.2076 |
2.2076 |
3.2456 |
1.0870 |
2.6907 |
2.6907 |
4.1538 |
| 3.6694 |
1.8285 |
| H9 |
2.2358 |
2.2358 |
1.0921 |
2.5843 |
3.1684 |
3.1684 |
1.8285 |
3.6694 |
| 2.4365 |
| H10 |
2.2358 |
2.2358 |
2.5843 |
1.0921 |
3.1684 |
3.1684 |
3.6694 |
1.8285 |
2.4365 |
|
Maximum atom distance is 4.1538Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
60.187 |
|
C1 |
C2 |
C4 |
60.187 |
|
C1 |
C3 |
C2 |
59.625 |
|
C1 |
C4 |
C2 |
59.625 |
|
C2 |
C1 |
C3 |
60.187 |
|
C2 |
C1 |
C4 |
60.187 |
|
C3 |
C1 |
C4 |
98.215 |
|
C3 |
C2 |
C4 |
98.215 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
129.872 |
|
C1 |
C3 |
H7 |
117.085 |
|
C1 |
C3 |
H9 |
119.234 |
|
C1 |
C4 |
H8 |
117.085 |
|
C1 |
C4 |
H10 |
119.234 |
|
C2 |
C1 |
H5 |
129.872 |
|
C2 |
C3 |
H7 |
117.085 |
|
C2 |
C3 |
H9 |
119.234 |
|
C2 |
C4 |
H8 |
117.085 |
|
C2 |
C4 |
H10 |
119.234 |
|
C3 |
C1 |
H5 |
130.209 |
|
C3 |
C2 |
H6 |
130.209 |
|
C4 |
C1 |
H5 |
130.209 |
|
C4 |
C2 |
H6 |
130.209 |
|
H7 |
C3 |
H9 |
114.093 |
|
H8 |
C4 |
H10 |
114.093 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.