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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 C4H6 (Cyclobutene)
1A1 C2V
1910171554
InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2 INChIKey=CFBGXYDUODCMNS-UHFFFAOYSA-N
wB97X-D/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6668 |
0.8117 |
|
0.8117 |
0.6668 |
0.0000 |
| C2 |
0.0000 |
-0.6668 |
0.8117 |
|
0.8117 |
-0.6668 |
0.0000 |
| C3 |
0.0000 |
0.7816 |
-0.6980 |
|
-0.6980 |
0.7816 |
0.0000 |
| C4 |
0.0000 |
-0.7816 |
-0.6980 |
|
-0.6980 |
-0.7816 |
0.0000 |
| H5 |
0.0000 |
1.4125 |
1.5979 |
|
1.5979 |
1.4125 |
0.0000 |
| H6 |
0.0000 |
-1.4125 |
1.5979 |
|
1.5979 |
-1.4125 |
0.0000 |
| H7 |
0.8891 |
1.2400 |
-1.1403 |
|
-1.1403 |
1.2400 |
0.8891 |
| H8 |
-0.8891 |
-1.2400 |
-1.1403 |
|
-1.1403 |
-1.2400 |
-0.8891 |
| H9 |
-0.8891 |
1.2400 |
-1.1403 |
|
-1.1403 |
1.2400 |
-0.8891 |
| H10 |
0.8891 |
-1.2400 |
-1.1403 |
|
-1.1403 |
-1.2400 |
0.8891 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3335 |
1.5141 |
2.0921 |
1.0836 |
2.2229 |
2.2202 |
2.8699 |
2.2202 |
2.8699 |
| C2 |
1.3335 |
| 2.0921 |
1.5141 |
2.2229 |
1.0836 |
2.8699 |
2.2202 |
2.8699 |
2.2202 |
| C3 |
1.5141 |
2.0921 |
|
1.5632 |
2.3810 |
3.1757 |
1.0937 |
2.2524 |
1.0937 |
2.2524 |
| C4 |
2.0921 |
1.5141 |
1.5632 |
| 3.1757 |
2.3810 |
2.2524 |
1.0937 |
2.2524 |
1.0937 |
| H5 |
1.0836 |
2.2229 |
2.3810 |
3.1757 |
| 2.8249 |
2.8841 |
3.9146 |
2.8841 |
3.9146 |
| H6 |
2.2229 |
1.0836 |
3.1757 |
2.3810 |
2.8249 |
| 3.9146 |
2.8841 |
3.9146 |
2.8841 |
| H7 |
2.2202 |
2.8699 |
1.0937 |
2.2524 |
2.8841 |
3.9146 |
| 3.0516 |
1.7782 |
2.4800 |
| H8 |
2.8699 |
2.2202 |
2.2524 |
1.0937 |
3.9146 |
2.8841 |
3.0516 |
| 2.4800 |
1.7782 |
| H9 |
2.2202 |
2.8699 |
1.0937 |
2.2524 |
2.8841 |
3.9146 |
1.7782 |
2.4800 |
| 3.0516 |
| H10 |
2.8699 |
2.2202 |
2.2524 |
1.0937 |
3.9146 |
2.8841 |
2.4800 |
1.7782 |
3.0516 |
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Maximum atom distance is 3.9146Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
94.350 |
|
C1 |
C3 |
C4 |
85.650 |
|
C2 |
C1 |
C3 |
94.350 |
|
C2 |
C4 |
C3 |
85.650 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
133.487 |
|
C1 |
C3 |
H7 |
115.788 |
|
C1 |
C3 |
H9 |
115.788 |
|
C2 |
C1 |
H5 |
133.487 |
|
C2 |
C4 |
H8 |
115.788 |
|
C2 |
C4 |
H10 |
115.788 |
|
C3 |
C1 |
H5 |
132.163 |
|
C3 |
C4 |
H8 |
114.779 |
|
C3 |
C4 |
H10 |
114.779 |
|
C4 |
C2 |
H6 |
132.163 |
|
C4 |
C3 |
H7 |
114.779 |
|
C4 |
C3 |
H9 |
114.779 |
|
H7 |
C3 |
H9 |
108.758 |
|
H8 |
C4 |
H10 |
108.758 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.