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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
MP2/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6810 |
0.8180 |
|
0.8180 |
0.6810 |
0.0000 |
| C2 |
0.0000 |
-0.6810 |
0.8180 |
|
0.8180 |
-0.6810 |
0.0000 |
| C3 |
0.0000 |
0.7887 |
-0.7040 |
|
-0.7040 |
0.7887 |
0.0000 |
| C4 |
0.0000 |
-0.7887 |
-0.7040 |
|
-0.7040 |
-0.7887 |
0.0000 |
| H5 |
0.0000 |
1.4316 |
1.6144 |
|
1.6144 |
1.4316 |
0.0000 |
| H6 |
0.0000 |
-1.4316 |
1.6144 |
|
1.6144 |
-1.4316 |
0.0000 |
| H7 |
0.8980 |
1.2463 |
-1.1491 |
|
-1.1491 |
1.2463 |
0.8980 |
| H8 |
-0.8980 |
-1.2463 |
-1.1491 |
|
-1.1491 |
-1.2463 |
-0.8980 |
| H9 |
-0.8980 |
1.2463 |
-1.1491 |
|
-1.1491 |
1.2463 |
-0.8980 |
| H10 |
0.8980 |
-1.2463 |
-1.1491 |
|
-1.1491 |
-1.2463 |
0.8980 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3620 |
1.5258 |
2.1158 |
1.0944 |
2.2577 |
2.2350 |
2.8966 |
2.2350 |
2.8966 |
| C2 |
1.3620 |
| 2.1158 |
1.5258 |
2.2577 |
1.0944 |
2.8966 |
2.2350 |
2.8966 |
2.2350 |
| C3 |
1.5258 |
2.1158 |
|
1.5774 |
2.4059 |
3.2101 |
1.1018 |
2.2684 |
1.1018 |
2.2684 |
| C4 |
2.1158 |
1.5258 |
1.5774 |
| 3.2101 |
2.4059 |
2.2684 |
1.1018 |
2.2684 |
1.1018 |
| H5 |
1.0944 |
2.2577 |
2.4059 |
3.2101 |
| 2.8632 |
2.9116 |
3.9515 |
2.9116 |
3.9515 |
| H6 |
2.2577 |
1.0944 |
3.2101 |
2.4059 |
2.8632 |
| 3.9515 |
2.9116 |
3.9515 |
2.9116 |
| H7 |
2.2350 |
2.8966 |
1.1018 |
2.2684 |
2.9116 |
3.9515 |
| 3.0723 |
1.7960 |
2.4926 |
| H8 |
2.8966 |
2.2350 |
2.2684 |
1.1018 |
3.9515 |
2.9116 |
3.0723 |
| 2.4926 |
1.7960 |
| H9 |
2.2350 |
2.8966 |
1.1018 |
2.2684 |
2.9116 |
3.9515 |
1.7960 |
2.4926 |
| 3.0723 |
| H10 |
2.8966 |
2.2350 |
2.2684 |
1.1018 |
3.9515 |
2.9116 |
2.4926 |
1.7960 |
3.0723 |
|
Maximum atom distance is 3.9515Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
94.048 |
|
C1 |
C3 |
C4 |
85.952 |
|
C2 |
C1 |
C3 |
94.048 |
|
C2 |
C4 |
C3 |
85.952 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
133.301 |
|
C1 |
C3 |
H7 |
115.610 |
|
C1 |
C3 |
H9 |
115.610 |
|
C2 |
C1 |
H5 |
133.301 |
|
C2 |
C4 |
H8 |
115.610 |
|
C2 |
C4 |
H10 |
115.610 |
|
C3 |
C1 |
H5 |
132.651 |
|
C3 |
C4 |
H8 |
114.540 |
|
C3 |
C4 |
H10 |
114.540 |
|
C4 |
C2 |
H6 |
132.651 |
|
C4 |
C3 |
H7 |
114.540 |
|
C4 |
C3 |
H9 |
114.540 |
|
H7 |
C3 |
H9 |
109.189 |
|
H8 |
C4 |
H10 |
109.189 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.