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Geometry for C5H8 (Cyclobutane, methylene-) 1A' CS

1910171554
InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2 INChIKey=QIRVGKYPAOQVNP-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2512 -0.3832 1.0919   1.1159 -0.1009 -0.3832
C2 0.2512 -0.3832 -1.0919   -0.9596 0.5783 -0.3832
C3 -0.1089 0.6118 0.0000   -0.0339 -0.1035 0.6118
C4 0.2512 -1.4963 0.0000   0.0781 0.2387 -1.4963
C5 -0.6765 1.8161 0.0000   -0.2104 -0.6429 1.8161
H6 -0.4491 -0.4858 1.9321   1.6966 -1.0277 -0.4858
H7 -0.4491 -0.4858 -1.9321   -1.9759 0.1742 -0.4858
H8 1.2579 -0.2068 1.5022   1.8189 0.7282 -0.2068
H9 1.2579 -0.2068 -1.5022   -1.0365 1.6627 -0.2068
H10 -0.9206 2.3296 0.9317   0.5991 -1.1647 2.3296
H11 -0.9206 2.3296 -0.9317   -1.1718 -0.5851 2.3296
H12 1.0980 -2.1932 0.0000   0.3415 1.0435 -2.1932
H13 -0.6830 -2.0715 0.0000   -0.2124 -0.6491 -2.0715
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 2.1838 1.5205 1.5592 2.6248 1.0985 3.1057 1.1013 2.7882 2.9594 3.5815 2.2771 2.2171
C2 2.1838 1.5205 1.5592 2.6248 3.1057 1.0985 2.7882 1.1013 3.5815 2.9594 2.2771 2.2171
C3 1.5205 1.5205 2.1386 1.3314 2.2480 2.2480 2.1897 2.1897 2.1160 2.1160 3.0536 2.7440
C4 1.5592 1.5592 2.1386 3.4399 2.2901 2.2901 2.2210 2.2210 4.1083 4.1083 1.0967 1.0971
C5 2.6248 2.6248 1.3314 3.4399 3.0139 3.0139 3.1766 3.1766 1.0914 1.0914 4.3844 3.8877
H6 1.0985 3.1057 2.2480 2.2901 3.0139 3.8642 1.7822 3.8453 3.0248 4.0435 3.0069 2.5104
H7 3.1057 1.0985 2.2480 2.2901 3.0139 3.8642 3.8453 1.7822 4.0435 3.0248 3.0069 2.5104
H8 1.1013 2.7882 2.1897 2.2210 3.1766 1.7822 3.8453 3.0044 3.3918 4.1355 2.4956 3.0823
H9 2.7882 1.1013 2.1897 2.2210 3.1766 3.8453 1.7822 3.0044 4.1355 3.3918 2.4956 3.0823
H10 2.9594 3.5815 2.1160 4.1083 1.0914 3.0248 4.0435 3.3918 4.1355 1.8633 5.0396 4.5049
H11 3.5815 2.9594 2.1160 4.1083 1.0914 4.0435 3.0248 4.1355 3.3918 1.8633 5.0396 4.5049
H12 2.2771 2.2771 3.0536 1.0967 4.3844 3.0069 3.0069 2.4956 2.4956 5.0396 5.0396 1.7851
H13 2.2171 2.2171 2.7440 1.0971 3.8877 2.5104 2.5104 3.0823 3.0823 4.5049 4.5049 1.7851
Maximum atom distance is 5.0396Å between atoms H10 and H12.
picture of Cyclobutane, methylene-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C2 91.800 C1 C3 C5 133.859
C1 C4 C2 88.897 C2 C3 C5 133.859
C3 C1 C4 87.952 C3 C2 C4 87.952
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H12 116.976 C1 C4 H13 111.982
C2 C4 H12 116.976 C2 C4 H13 111.982
C3 C1 H6 117.351 C3 C1 H8 112.285
C3 C2 H7 117.351 C3 C2 H9 112.285
C3 C5 H10 121.392 C3 C5 H11 121.392
C4 C1 H6 117.965 C4 C1 H8 112.039
C4 C2 H7 117.965 C4 C2 H9 112.039
H6 C1 H8 108.218 H7 C2 H9 108.218
H10 C5 H11 117.216 H12 C4 H13 108.925

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.