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Geometry for C5H8 (Bicyclo[2.1.0]pentane) 1A' CS

1910171554
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2 INChIKey=MHLPKAGDPWUOOT-UHFFFAOYSA-N

wB97X-D/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2456 -0.5378 0.7611   -0.4085 0.7611 -0.4274
C2 -0.2456 -0.5378 -0.7611   -0.4085 -0.7611 -0.4274
C3 -0.2456 0.9918 0.7804   1.0122 0.7804 0.1394
C4 -0.2456 0.9918 -0.7804   1.0122 -0.7804 0.1394
C5 0.9426 -1.0418 0.0000   -1.3169 0.0000 0.4894
H6 -0.7988 -1.1747 1.4403   -0.7950 1.4403 -1.1772
H7 -0.7988 -1.1747 -1.4403   -0.7950 -1.4403 -1.1772
H8 0.6097 1.4598 1.2760   1.1299 1.2760 1.1073
H9 0.6097 1.4598 -1.2760   1.1299 -1.2760 1.1073
H10 -1.1642 1.4147 1.1895   1.7454 1.1895 -0.5570
H11 -1.1642 1.4147 -1.1895   1.7454 -1.1895 -0.5570
H12 1.8731 -0.4781 0.0000   -1.1383 0.0000 1.5625
H13 1.0731 -2.1183 0.0000   -2.3652 0.0000 0.2117
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5223 1.5297 2.1716 1.4984 1.0830 2.3575 2.2332 2.9786 2.1998 2.9088 2.2521 2.1947
C2 1.5223 2.1716 1.5297 1.4984 2.3575 1.0830 2.9786 2.2332 2.9088 2.1998 2.2521 2.1947
C3 1.5297 2.1716 1.5608 2.4812 2.3313 3.1513 1.0938 2.2759 1.0908 2.2143 2.6942 3.4671
C4 2.1716 1.5297 1.5608 2.4812 3.1513 2.3313 2.2759 1.0938 2.2143 1.0908 2.6942 3.4671
C5 1.4984 1.4984 2.4812 2.4812 2.2637 2.2637 2.8279 2.8279 3.4478 3.4478 1.0880 1.0844
H6 1.0830 2.3575 2.3313 3.1513 2.2637 2.8805 2.9919 4.0377 2.6270 3.7087 3.1142 2.5434
H7 2.3575 1.0830 3.1513 2.3313 2.2637 2.8805 4.0377 2.9919 3.7087 2.6270 3.1142 2.5434
H8 2.2332 2.9786 1.0938 2.2759 2.8279 2.9919 4.0377 2.5521 1.7766 3.0377 2.6420 3.8270
H9 2.9786 2.2332 2.2759 1.0938 2.8279 4.0377 2.9919 2.5521 3.0377 1.7766 2.6420 3.8270
H10 2.1998 2.9088 1.0908 2.2143 3.4478 2.6270 3.7087 1.7766 3.0377 2.3791 3.7713 4.3477
H11 2.9088 2.1998 2.2143 1.0908 3.4478 3.7087 2.6270 3.0377 1.7766 2.3791 3.7713 4.3477
H12 2.2521 2.2521 2.6942 2.6942 1.0880 3.1142 3.1142 2.6420 2.6420 3.7713 3.7713 1.8249
H13 2.1947 2.1947 3.4671 3.4671 1.0844 2.5434 2.5434 3.8270 3.8270 4.3477 4.3477 1.8249
Maximum atom distance is 4.3477Å between atoms H10 and H13.
picture of Bicyclo[2.1.0]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 90.722 C1 C2 C5 59.471
C1 C3 C4 89.278 C1 C5 C2 61.058
C2 C1 C3 90.722 C2 C1 C5 59.471
C2 C4 C3 89.278 C3 C1 C5 110.044
C4 C2 C5 110.044
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.836 C1 C3 H8 115.697
C1 C3 H10 113.103 C1 C5 H12 120.264
C1 C5 H13 115.430 C2 C1 H6 128.836
C2 C4 H9 115.697 C2 C4 H11 113.103
C2 C5 H12 120.264 C2 C5 H13 115.430
C3 C1 H6 125.463 C3 C4 H9 116.944
C3 C4 H11 112.027 C4 C2 H7 125.463
C4 C3 H8 116.944 C4 C3 H10 112.027
C5 C1 H6 121.718 C5 C2 H7 121.718
H8 C3 H10 108.823 H9 C4 H11 108.823
H12 C5 H13 114.289

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