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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
BLYP/6-31G*
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.1090 |
0.0043 |
|
1.1090 |
0.0000 |
0.0043 |
| C2 |
0.0000 |
-1.1090 |
0.0043 |
|
-1.1090 |
0.0000 |
0.0043 |
| C3 |
-1.1090 |
0.0000 |
-0.0043 |
|
0.0000 |
-1.1090 |
-0.0043 |
| C4 |
1.1090 |
0.0000 |
-0.0043 |
|
0.0000 |
1.1090 |
-0.0043 |
| H5 |
0.0000 |
1.7529 |
0.8988 |
|
1.7529 |
0.0000 |
0.8988 |
| H6 |
0.0000 |
1.7690 |
-0.8782 |
|
1.7690 |
0.0000 |
-0.8782 |
| H7 |
0.0000 |
-1.7529 |
0.8988 |
|
-1.7529 |
0.0000 |
0.8988 |
| H8 |
0.0000 |
-1.7690 |
-0.8782 |
|
-1.7690 |
0.0000 |
-0.8782 |
| H9 |
-1.7529 |
0.0000 |
-0.8988 |
|
0.0000 |
-1.7529 |
-0.8988 |
| H10 |
-1.7690 |
0.0000 |
0.8782 |
|
0.0000 |
-1.7690 |
0.8782 |
| H11 |
1.7529 |
0.0000 |
-0.8988 |
|
0.0000 |
1.7529 |
-0.8988 |
| H12 |
1.7690 |
0.0000 |
0.8782 |
|
0.0000 |
1.7690 |
0.8782 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2180 |
1.5684 |
1.5684 |
1.1022 |
1.1019 |
2.9985 |
3.0102 |
2.2623 |
2.2634 |
2.2623 |
2.2634 |
| C2 |
2.2180 |
|
1.5684 |
1.5684 |
2.9985 |
3.0102 |
1.1022 |
1.1019 |
2.2623 |
2.2634 |
2.2623 |
2.2634 |
| C3 |
1.5684 |
1.5684 |
| 2.2180 |
2.2623 |
2.2634 |
2.2623 |
2.2634 |
1.1022 |
1.1019 |
2.9985 |
3.0102 |
| C4 |
1.5684 |
1.5684 |
2.2180 |
| 2.2623 |
2.2634 |
2.2623 |
2.2634 |
2.9985 |
3.0102 |
1.1022 |
1.1019 |
| H5 |
1.1022 |
2.9985 |
2.2623 |
2.2623 |
| 1.7770 |
3.5058 |
3.9448 |
3.0621 |
2.4905 |
3.0621 |
2.4905 |
| H6 |
1.1019 |
3.0102 |
2.2634 |
2.2634 |
1.7770 |
| 3.9448 |
3.5380 |
2.4905 |
3.0567 |
2.4905 |
3.0567 |
| H7 |
2.9985 |
1.1022 |
2.2623 |
2.2623 |
3.5058 |
3.9448 |
| 1.7770 |
3.0621 |
2.4905 |
3.0621 |
2.4905 |
| H8 |
3.0102 |
1.1019 |
2.2634 |
2.2634 |
3.9448 |
3.5380 |
1.7770 |
| 2.4905 |
3.0567 |
2.4905 |
3.0567 |
| H9 |
2.2623 |
2.2623 |
1.1022 |
2.9985 |
3.0621 |
2.4905 |
3.0621 |
2.4905 |
| 1.7770 |
3.5058 |
3.9448 |
| H10 |
2.2634 |
2.2634 |
1.1019 |
3.0102 |
2.4905 |
3.0567 |
2.4905 |
3.0567 |
1.7770 |
| 3.9448 |
3.5380 |
| H11 |
2.2623 |
2.2623 |
2.9985 |
1.1022 |
3.0621 |
2.4905 |
3.0621 |
2.4905 |
3.5058 |
3.9448 |
| 1.7770 |
| H12 |
2.2634 |
2.2634 |
3.0102 |
1.1019 |
2.4905 |
3.0567 |
2.4905 |
3.0567 |
3.9448 |
3.5380 |
1.7770 |
|
Maximum atom distance is 3.9448Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
89.998 |
|
C1 |
C4 |
C2 |
89.998 |
|
C3 |
C1 |
C4 |
89.998 |
|
C3 |
C2 |
C4 |
89.998 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
114.675 |
|
C1 |
C3 |
H10 |
114.781 |
|
C1 |
C4 |
H11 |
114.675 |
|
C1 |
C4 |
H12 |
114.781 |
|
C2 |
C3 |
H9 |
114.675 |
|
C2 |
C3 |
H10 |
114.781 |
|
C2 |
C4 |
H11 |
114.675 |
|
C2 |
C4 |
H12 |
114.781 |
|
C3 |
C1 |
H5 |
114.675 |
|
C3 |
C1 |
H6 |
114.781 |
|
C3 |
C2 |
H7 |
114.675 |
|
C3 |
C2 |
H8 |
114.781 |
|
C4 |
C1 |
H5 |
114.675 |
|
C4 |
C1 |
H6 |
114.781 |
|
C4 |
C2 |
H7 |
114.675 |
|
C4 |
C2 |
H8 |
114.781 |
|
H5 |
C1 |
H6 |
107.462 |
|
H7 |
C2 |
H8 |
107.462 |
|
H9 |
C3 |
H10 |
107.462 |
|
H11 |
C4 |
H12 |
107.462 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.