|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H8 (cyclobutane)
1A1 D2D
1910171554
InChI=1S/C4H8/c1-2-4-3-1/h1-4H2 INChIKey=PMPVIKIVABFJJI-UHFFFAOYSA-N
QCISD/6-31G**
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.0762 |
0.1428 |
|
1.0762 |
0.0000 |
0.1428 |
| C2 |
0.0000 |
-1.0762 |
0.1428 |
|
-1.0762 |
0.0000 |
0.1428 |
| C3 |
-1.0762 |
0.0000 |
-0.1428 |
|
0.0000 |
-1.0762 |
-0.1428 |
| C4 |
1.0762 |
0.0000 |
-0.1428 |
|
0.0000 |
1.0762 |
-0.1428 |
| H5 |
0.0000 |
1.3613 |
1.1965 |
|
1.3613 |
0.0000 |
1.1965 |
| H6 |
0.0000 |
1.9808 |
-0.4655 |
|
1.9808 |
0.0000 |
-0.4655 |
| H7 |
0.0000 |
-1.3613 |
1.1965 |
|
-1.3613 |
0.0000 |
1.1965 |
| H8 |
0.0000 |
-1.9808 |
-0.4655 |
|
-1.9808 |
0.0000 |
-0.4655 |
| H9 |
-1.3613 |
0.0000 |
-1.1965 |
|
0.0000 |
-1.3613 |
-1.1965 |
| H10 |
-1.9808 |
0.0000 |
0.4655 |
|
0.0000 |
-1.9808 |
0.4655 |
| H11 |
1.3613 |
0.0000 |
-1.1965 |
|
0.0000 |
1.3613 |
-1.1965 |
| H12 |
1.9808 |
0.0000 |
0.4655 |
|
0.0000 |
1.9808 |
0.4655 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.1524 |
1.5485 |
1.5485 |
1.0916 |
1.0901 |
2.6555 |
3.1169 |
2.1920 |
2.2772 |
2.1920 |
2.2772 |
| C2 |
2.1524 |
|
1.5485 |
1.5485 |
2.6555 |
3.1169 |
1.0916 |
1.0901 |
2.1920 |
2.2772 |
2.1920 |
2.2772 |
| C3 |
1.5485 |
1.5485 |
| 2.1524 |
2.1920 |
2.2772 |
2.1920 |
2.2772 |
1.0916 |
1.0901 |
2.6555 |
3.1169 |
| C4 |
1.5485 |
1.5485 |
2.1524 |
| 2.1920 |
2.2772 |
2.1920 |
2.2772 |
2.6555 |
3.1169 |
1.0916 |
1.0901 |
| H5 |
1.0916 |
2.6555 |
2.1920 |
2.1920 |
| 1.7737 |
2.7226 |
3.7325 |
3.0712 |
2.5121 |
3.0712 |
2.5121 |
| H6 |
1.0901 |
3.1169 |
2.2772 |
2.2772 |
1.7737 |
| 3.7325 |
3.9615 |
2.5121 |
2.9519 |
2.5121 |
2.9519 |
| H7 |
2.6555 |
1.0916 |
2.1920 |
2.1920 |
2.7226 |
3.7325 |
| 1.7737 |
3.0712 |
2.5121 |
3.0712 |
2.5121 |
| H8 |
3.1169 |
1.0901 |
2.2772 |
2.2772 |
3.7325 |
3.9615 |
1.7737 |
| 2.5121 |
2.9519 |
2.5121 |
2.9519 |
| H9 |
2.1920 |
2.1920 |
1.0916 |
2.6555 |
3.0712 |
2.5121 |
3.0712 |
2.5121 |
| 1.7737 |
2.7226 |
3.7325 |
| H10 |
2.2772 |
2.2772 |
1.0901 |
3.1169 |
2.5121 |
2.9519 |
2.5121 |
2.9519 |
1.7737 |
| 3.7325 |
3.9615 |
| H11 |
2.1920 |
2.1920 |
2.6555 |
1.0916 |
3.0712 |
2.5121 |
3.0712 |
2.5121 |
2.7226 |
3.7325 |
| 1.7737 |
| H12 |
2.2772 |
2.2772 |
3.1169 |
1.0901 |
2.5121 |
2.9519 |
2.5121 |
2.9519 |
3.7325 |
3.9615 |
1.7737 |
|
Maximum atom distance is 3.9615Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
88.051 |
|
C1 |
C4 |
C2 |
88.051 |
|
C3 |
C1 |
C4 |
88.051 |
|
C3 |
C2 |
C4 |
88.051 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
111.073 |
|
C1 |
C3 |
H10 |
118.280 |
|
C1 |
C4 |
H11 |
111.073 |
|
C1 |
C4 |
H12 |
118.280 |
|
C2 |
C3 |
H9 |
111.073 |
|
C2 |
C3 |
H10 |
118.280 |
|
C2 |
C4 |
H11 |
111.073 |
|
C2 |
C4 |
H12 |
118.280 |
|
C3 |
C1 |
H5 |
111.073 |
|
C3 |
C1 |
H6 |
118.280 |
|
C3 |
C2 |
H7 |
111.073 |
|
C3 |
C2 |
H8 |
118.280 |
|
C4 |
C1 |
H5 |
111.073 |
|
C4 |
C1 |
H6 |
118.280 |
|
C4 |
C2 |
H7 |
111.073 |
|
C4 |
C2 |
H8 |
118.280 |
|
H5 |
C1 |
H6 |
108.779 |
|
H7 |
C2 |
H8 |
108.779 |
|
H9 |
C3 |
H10 |
108.779 |
|
H11 |
C4 |
H12 |
108.779 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.