return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

LSDA/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.2132 -0.3966 1.0975   1.1038 -0.1775 -0.3966
C2 0.2132 -0.3966 -1.0975   -0.9571 0.5778 -0.3966
C3 -0.0978 0.6153 0.0000   -0.0336 -0.0918 0.6153
C4 0.2132 -1.5114 0.0000   0.0734 0.2002 -1.5114
C5 -0.5703 1.8514 0.0000   -0.1963 -0.5355 1.8514
H6 -0.5288 -0.4907 1.9066   1.6082 -1.1526 -0.4907
H7 -0.5288 -0.4907 -1.9066   -1.9721 0.1596 -0.4907
H8 1.2184 -0.2411 1.5297   1.8556 0.6176 -0.2411
H9 1.2184 -0.2411 -1.5297   -1.0170 1.6704 -0.2411
H10 -0.7760 2.3850 0.9343   0.6102 -1.0501 2.3850
H11 -0.7760 2.3850 -0.9343   -1.1443 -0.4071 2.3850
H12 1.0727 -2.1973 0.0000   0.3691 1.0072 -2.1973
H13 -0.7288 -2.0815 0.0000   -0.2508 -0.6842 -2.0815
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 2.1950 1.5249 1.5643 2.6215 1.1019 3.0958 1.1052 2.8172 2.9568 3.5839 2.2772 2.2205
C2 2.1950 1.5249 1.5643 2.6215 3.0958 1.1019 2.8172 1.1052 3.5839 2.9568 2.2772 2.2205
C3 1.5249 1.5249 2.1493 1.3233 2.2460 2.2460 2.1922 2.1922 2.1130 2.1130 3.0464 2.7697
C4 1.5643 1.5643 2.1493 3.4529 2.2864 2.2864 2.2280 2.2280 4.1272 4.1272 1.0996 1.1011
C5 2.6215 2.6215 1.3233 3.4529 3.0203 3.0203 3.1493 3.1493 1.0955 1.0955 4.3694 3.9361
H6 1.1019 3.0958 2.2460 2.2864 3.0203 3.8132 1.8047 3.8631 3.0457 4.0500 3.0187 2.4912
H7 3.0958 1.1019 2.2460 2.2864 3.0203 3.8132 3.8631 1.8047 4.0500 3.0457 3.0187 2.4912
H8 1.1052 2.8172 2.1922 2.2280 3.1493 1.8047 3.8631 3.0594 3.3509 4.1165 2.4875 3.0852
H9 2.8172 1.1052 2.1922 2.2280 3.1493 3.8631 1.8047 3.0594 4.1165 3.3509 2.4875 3.0852
H10 2.9568 3.5839 2.1130 4.1272 1.0955 3.0457 4.0500 3.3509 4.1165 1.8687 5.0287 4.5635
H11 3.5839 2.9568 2.1130 4.1272 1.0955 4.0500 3.0457 4.1165 3.3509 1.8687 5.0287 4.5635
H12 2.2772 2.2772 3.0464 1.0996 4.3694 3.0187 3.0187 2.4875 2.4875 5.0287 5.0287 1.8052
H13 2.2205 2.2205 2.7697 1.1011 3.9361 2.4912 2.4912 3.0852 3.0852 4.5635 4.5635 1.8052
Maximum atom distance is 5.0287Å 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 92.063 C1 C3 C5 133.845
C1 C4 C2 89.106 C2 C3 C5 133.845
C3 C1 C4 88.165 C3 C2 C4 88.165
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H12 116.390 C1 C4 H13 111.654
C2 C4 H12 116.390 C2 C4 H13 111.654
C3 C1 H6 116.606 C3 C1 H8 111.936
C3 C2 H7 116.606 C3 C2 H9 111.936
C3 C5 H10 121.470 C3 C5 H11 121.470
C4 C1 H6 117.022 C4 C1 H8 112.004
C4 C2 H7 117.022 C4 C2 H9 112.004
H6 C1 H8 109.713 H7 C2 H9 109.713
H10 C5 H11 117.060 H12 C4 H13 110.224

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