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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
B2PLYP=FULLultrafine/6-311G**
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0794 |
0.1369 |
|
1.0794 |
0.0000 |
0.1369 |
| C2 |
0.0000 |
-1.0794 |
0.1369 |
|
-1.0794 |
0.0000 |
0.1369 |
| C3 |
-1.0794 |
0.0000 |
-0.1369 |
|
0.0000 |
-1.0794 |
-0.1369 |
| C4 |
1.0794 |
0.0000 |
-0.1369 |
|
0.0000 |
1.0794 |
-0.1369 |
| H5 |
0.0000 |
1.3798 |
1.1872 |
|
1.3798 |
0.0000 |
1.1872 |
| H6 |
0.0000 |
1.9758 |
-0.4851 |
|
1.9758 |
0.0000 |
-0.4851 |
| H7 |
0.0000 |
-1.3798 |
1.1872 |
|
-1.3798 |
0.0000 |
1.1872 |
| H8 |
0.0000 |
-1.9758 |
-0.4851 |
|
-1.9758 |
0.0000 |
-0.4851 |
| H9 |
-1.3798 |
0.0000 |
-1.1872 |
|
0.0000 |
-1.3798 |
-1.1872 |
| H10 |
-1.9758 |
0.0000 |
0.4851 |
|
0.0000 |
-1.9758 |
0.4851 |
| H11 |
1.3798 |
0.0000 |
-1.1872 |
|
0.0000 |
1.3798 |
-1.1872 |
| H12 |
1.9758 |
0.0000 |
0.4851 |
|
0.0000 |
1.9758 |
0.4851 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.1588 |
1.5509 |
1.5509 |
1.0924 |
1.0911 |
2.6741 |
3.1179 |
2.1960 |
2.2782 |
2.1960 |
2.2782 |
| C2 |
2.1588 |
|
1.5509 |
1.5509 |
2.6741 |
3.1179 |
1.0924 |
1.0911 |
2.1960 |
2.2782 |
2.1960 |
2.2782 |
| C3 |
1.5509 |
1.5509 |
| 2.1588 |
2.1960 |
2.2782 |
2.1960 |
2.2782 |
1.0924 |
1.0911 |
2.6741 |
3.1179 |
| C4 |
1.5509 |
1.5509 |
2.1588 |
| 2.1960 |
2.2782 |
2.1960 |
2.2782 |
2.6741 |
3.1179 |
1.0924 |
1.0911 |
| H5 |
1.0924 |
2.6741 |
2.1960 |
2.1960 |
| 1.7754 |
2.7596 |
3.7492 |
3.0734 |
2.5101 |
3.0734 |
2.5101 |
| H6 |
1.0911 |
3.1179 |
2.2782 |
2.2782 |
1.7754 |
| 3.7492 |
3.9516 |
2.5101 |
2.9578 |
2.5101 |
2.9578 |
| H7 |
2.6741 |
1.0924 |
2.1960 |
2.1960 |
2.7596 |
3.7492 |
| 1.7754 |
3.0734 |
2.5101 |
3.0734 |
2.5101 |
| H8 |
3.1179 |
1.0911 |
2.2782 |
2.2782 |
3.7492 |
3.9516 |
1.7754 |
| 2.5101 |
2.9578 |
2.5101 |
2.9578 |
| H9 |
2.1960 |
2.1960 |
1.0924 |
2.6741 |
3.0734 |
2.5101 |
3.0734 |
2.5101 |
| 1.7754 |
2.7596 |
3.7492 |
| H10 |
2.2782 |
2.2782 |
1.0911 |
3.1179 |
2.5101 |
2.9578 |
2.5101 |
2.9578 |
1.7754 |
| 3.7492 |
3.9516 |
| H11 |
2.1960 |
2.1960 |
2.6741 |
1.0924 |
3.0734 |
2.5101 |
3.0734 |
2.5101 |
2.7596 |
3.7492 |
| 1.7754 |
| H12 |
2.2782 |
2.2782 |
3.1179 |
1.0911 |
2.5101 |
2.9578 |
2.5101 |
2.9578 |
3.7492 |
3.9516 |
1.7754 |
|
Maximum atom distance is 3.9516Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
88.213 |
|
C1 |
C4 |
C2 |
88.213 |
|
C3 |
C1 |
C4 |
88.213 |
|
C3 |
C2 |
C4 |
88.213 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
111.172 |
|
C1 |
C3 |
H10 |
118.107 |
|
C1 |
C4 |
H11 |
111.172 |
|
C1 |
C4 |
H12 |
118.107 |
|
C2 |
C3 |
H9 |
111.172 |
|
C2 |
C3 |
H10 |
118.107 |
|
C2 |
C4 |
H11 |
111.172 |
|
C2 |
C4 |
H12 |
118.107 |
|
C3 |
C1 |
H5 |
111.172 |
|
C3 |
C1 |
H6 |
118.107 |
|
C3 |
C2 |
H7 |
111.172 |
|
C3 |
C2 |
H8 |
118.107 |
|
C4 |
C1 |
H5 |
111.172 |
|
C4 |
C1 |
H6 |
118.107 |
|
C4 |
C2 |
H7 |
111.172 |
|
C4 |
C2 |
H8 |
118.107 |
|
H5 |
C1 |
H6 |
108.798 |
|
H7 |
C2 |
H8 |
108.798 |
|
H9 |
C3 |
H10 |
108.798 |
|
H11 |
C4 |
H12 |
108.798 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.