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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
B3LYP/CEP-121G
Point group is D2d
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.1044 |
0.1077 |
|
1.1044 |
0.0000 |
0.1077 |
| C2 |
0.0000 |
-1.1044 |
0.1077 |
|
-1.1044 |
0.0000 |
0.1077 |
| C3 |
-1.1044 |
0.0000 |
-0.1077 |
|
0.0000 |
-1.1044 |
-0.1077 |
| C4 |
1.1044 |
0.0000 |
-0.1077 |
|
0.0000 |
1.1044 |
-0.1077 |
| H5 |
0.0000 |
1.4951 |
1.1339 |
|
1.4951 |
0.0000 |
1.1339 |
| H6 |
0.0000 |
1.9532 |
-0.5870 |
|
1.9532 |
0.0000 |
-0.5870 |
| H7 |
0.0000 |
-1.4951 |
1.1339 |
|
-1.4951 |
0.0000 |
1.1339 |
| H8 |
0.0000 |
-1.9532 |
-0.5870 |
|
-1.9532 |
0.0000 |
-0.5870 |
| H9 |
-1.4951 |
0.0000 |
-1.1339 |
|
0.0000 |
-1.4951 |
-1.1339 |
| H10 |
-1.9532 |
0.0000 |
0.5870 |
|
0.0000 |
-1.9532 |
0.5870 |
| H11 |
1.4951 |
0.0000 |
-1.1339 |
|
0.0000 |
1.4951 |
-1.1339 |
| H12 |
1.9532 |
0.0000 |
0.5870 |
|
0.0000 |
1.9532 |
0.5870 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.2087 |
1.5766 |
1.5766 |
1.0980 |
1.0969 |
2.7947 |
3.1355 |
2.2353 |
2.2944 |
2.2353 |
2.2944 |
| C2 |
2.2087 |
|
1.5766 |
1.5766 |
2.7947 |
3.1355 |
1.0980 |
1.0969 |
2.2353 |
2.2944 |
2.2353 |
2.2944 |
| C3 |
1.5766 |
1.5766 |
| 2.2087 |
2.2353 |
2.2944 |
2.2353 |
2.2944 |
1.0980 |
1.0969 |
2.7947 |
3.1355 |
| C4 |
1.5766 |
1.5766 |
2.2087 |
| 2.2353 |
2.2944 |
2.2353 |
2.2944 |
2.7947 |
3.1355 |
1.0980 |
1.0969 |
| H5 |
1.0980 |
2.7947 |
2.2353 |
2.2353 |
| 1.7808 |
2.9902 |
3.8539 |
3.1005 |
2.5198 |
3.1005 |
2.5198 |
| H6 |
1.0969 |
3.1355 |
2.2944 |
2.2944 |
1.7808 |
| 3.8539 |
3.9064 |
2.5198 |
3.0014 |
2.5198 |
3.0014 |
| H7 |
2.7947 |
1.0980 |
2.2353 |
2.2353 |
2.9902 |
3.8539 |
| 1.7808 |
3.1005 |
2.5198 |
3.1005 |
2.5198 |
| H8 |
3.1355 |
1.0969 |
2.2944 |
2.2944 |
3.8539 |
3.9064 |
1.7808 |
| 2.5198 |
3.0014 |
2.5198 |
3.0014 |
| H9 |
2.2353 |
2.2353 |
1.0980 |
2.7947 |
3.1005 |
2.5198 |
3.1005 |
2.5198 |
| 1.7808 |
2.9902 |
3.8539 |
| H10 |
2.2944 |
2.2944 |
1.0969 |
3.1355 |
2.5198 |
3.0014 |
2.5198 |
3.0014 |
1.7808 |
| 3.8539 |
3.9064 |
| H11 |
2.2353 |
2.2353 |
2.7947 |
1.0980 |
3.1005 |
2.5198 |
3.1005 |
2.5198 |
2.9902 |
3.8539 |
| 1.7808 |
| H12 |
2.2944 |
2.2944 |
3.1355 |
1.0969 |
2.5198 |
3.0014 |
2.5198 |
3.0014 |
3.8539 |
3.9064 |
1.7808 |
|
Maximum atom distance is 3.9064Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C2 |
88.930 |
|
C1 |
C4 |
C2 |
88.930 |
|
C3 |
C1 |
C4 |
88.930 |
|
C3 |
C2 |
C4 |
88.930 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
112.146 |
|
C1 |
C3 |
H10 |
117.099 |
|
C1 |
C4 |
H11 |
112.146 |
|
C1 |
C4 |
H12 |
117.099 |
|
C2 |
C3 |
H9 |
112.146 |
|
C2 |
C3 |
H10 |
117.099 |
|
C2 |
C4 |
H11 |
112.146 |
|
C2 |
C4 |
H12 |
117.099 |
|
C3 |
C1 |
H5 |
112.146 |
|
C3 |
C1 |
H6 |
117.099 |
|
C3 |
C2 |
H7 |
112.146 |
|
C3 |
C2 |
H8 |
117.099 |
|
C4 |
C1 |
H5 |
112.146 |
|
C4 |
C1 |
H6 |
117.099 |
|
C4 |
C2 |
H7 |
112.146 |
|
C4 |
C2 |
H8 |
117.099 |
|
H5 |
C1 |
H6 |
108.451 |
|
H7 |
C2 |
H8 |
108.451 |
|
H9 |
C3 |
H10 |
108.451 |
|
H11 |
C4 |
H12 |
108.451 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.