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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 C4H8 (cyclobutane)
1A1 D2D
1910171554
InChI=1S/C4H8/c1-2-4-3-1/h1-4H2 INChIKey=PMPVIKIVABFJJI-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.1028 |
0.1142 |
|
0.5596 |
0.9502 |
0.1142 |
| C2 |
0.0000 |
-1.1028 |
0.1142 |
|
-0.5596 |
-0.9502 |
0.1142 |
| C3 |
-1.1028 |
0.0000 |
-0.1142 |
|
-0.9502 |
0.5596 |
-0.1142 |
| C4 |
1.1028 |
0.0000 |
-0.1142 |
|
0.9502 |
-0.5596 |
-0.1142 |
| H5 |
0.0000 |
1.4554 |
1.1490 |
|
0.7385 |
1.2541 |
1.1490 |
| H6 |
0.0000 |
1.9535 |
-0.5697 |
|
0.9913 |
1.6833 |
-0.5697 |
| H7 |
0.0000 |
-1.4554 |
1.1490 |
|
-0.7385 |
-1.2541 |
1.1490 |
| H8 |
0.0000 |
-1.9535 |
-0.5697 |
|
-0.9913 |
-1.6833 |
-0.5697 |
| H9 |
-1.4554 |
0.0000 |
-1.1490 |
|
-1.2541 |
0.7385 |
-1.1490 |
| H10 |
-1.9535 |
0.0000 |
0.5697 |
|
-1.6833 |
0.9913 |
0.5697 |
| H11 |
1.4554 |
0.0000 |
-1.1490 |
|
1.2541 |
-0.7385 |
-1.1490 |
| H12 |
1.9535 |
0.0000 |
0.5697 |
|
1.6833 |
-0.9913 |
0.5697 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2056 |
1.5762 |
1.5762 |
1.0933 |
1.0916 |
2.7596 |
3.1319 |
2.2203 |
2.2891 |
2.2203 |
2.2891 |
| C2 |
2.2056 |
|
1.5762 |
1.5762 |
2.7596 |
3.1319 |
1.0933 |
1.0916 |
2.2203 |
2.2891 |
2.2203 |
2.2891 |
| C3 |
1.5762 |
1.5762 |
| 2.2056 |
2.2203 |
2.2891 |
2.2203 |
2.2891 |
1.0933 |
1.0916 |
2.7596 |
3.1319 |
| C4 |
1.5762 |
1.5762 |
2.2056 |
| 2.2203 |
2.2891 |
2.2203 |
2.2891 |
2.7596 |
3.1319 |
1.0933 |
1.0916 |
| H5 |
1.0933 |
2.7596 |
2.2203 |
2.2203 |
| 1.7895 |
2.9108 |
3.8177 |
3.0850 |
2.5040 |
3.0850 |
2.5040 |
| H6 |
1.0916 |
3.1319 |
2.2891 |
2.2891 |
1.7895 |
| 3.8177 |
3.9071 |
2.5040 |
2.9885 |
2.5040 |
2.9885 |
| H7 |
2.7596 |
1.0933 |
2.2203 |
2.2203 |
2.9108 |
3.8177 |
| 1.7895 |
3.0850 |
2.5040 |
3.0850 |
2.5040 |
| H8 |
3.1319 |
1.0916 |
2.2891 |
2.2891 |
3.8177 |
3.9071 |
1.7895 |
| 2.5040 |
2.9885 |
2.5040 |
2.9885 |
| H9 |
2.2203 |
2.2203 |
1.0933 |
2.7596 |
3.0850 |
2.5040 |
3.0850 |
2.5040 |
| 1.7895 |
2.9108 |
3.8177 |
| H10 |
2.2891 |
2.2891 |
1.0916 |
3.1319 |
2.5040 |
2.9885 |
2.5040 |
2.9885 |
1.7895 |
| 3.8177 |
3.9071 |
| H11 |
2.2203 |
2.2203 |
2.7596 |
1.0933 |
3.0850 |
2.5040 |
3.0850 |
2.5040 |
2.9108 |
3.8177 |
| 1.7895 |
| H12 |
2.2891 |
2.2891 |
3.1319 |
1.0916 |
2.5040 |
2.9885 |
2.5040 |
2.9885 |
3.8177 |
3.9071 |
1.7895 |
|
Maximum atom distance is 3.9071Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
88.797 |
|
C1 |
C4 |
C2 |
88.797 |
|
C3 |
C1 |
C4 |
88.797 |
|
C3 |
C2 |
C4 |
88.797 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
111.272 |
|
C1 |
C3 |
H10 |
117.035 |
|
C1 |
C4 |
H11 |
111.272 |
|
C1 |
C4 |
H12 |
117.035 |
|
C2 |
C3 |
H9 |
111.272 |
|
C2 |
C3 |
H10 |
117.035 |
|
C2 |
C4 |
H11 |
111.272 |
|
C2 |
C4 |
H12 |
117.035 |
|
C3 |
C1 |
H5 |
111.272 |
|
C3 |
C1 |
H6 |
117.035 |
|
C3 |
C2 |
H7 |
111.272 |
|
C3 |
C2 |
H8 |
117.035 |
|
C4 |
C1 |
H5 |
111.272 |
|
C4 |
C1 |
H6 |
117.035 |
|
C4 |
C2 |
H7 |
111.272 |
|
C4 |
C2 |
H8 |
117.035 |
|
H5 |
C1 |
H6 |
109.977 |
|
H7 |
C2 |
H8 |
109.977 |
|
H9 |
C3 |
H10 |
109.977 |
|
H11 |
C4 |
H12 |
109.977 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.