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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.
picture of cyclobutane
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.