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Geometry for C5H8 (Bicyclo[1.1.1]pentane) 1A1' D3H

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

B2PLYP=FULL/3-21G*


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.9631   0.0000 0.0000 0.9631
C2 0.0000 1.2584 0.0000   1.2584 0.0000 0.0000
C3 1.0898 -0.6292 0.0000   -0.6292 1.0898 0.0000
C4 -1.0898 -0.6292 0.0000   -0.6292 -1.0898 0.0000
C5 0.0000 0.0000 -0.9631   0.0000 0.0000 -0.9631
H6 0.0000 0.0000 2.0476   0.0000 0.0000 2.0476
H7 0.0000 0.0000 -2.0476   0.0000 0.0000 -2.0476
H8 0.9092 1.8615 0.0000   1.8615 0.9092 0.0000
H9 -0.9092 1.8615 0.0000   1.8615 -0.9092 0.0000
H10 1.1576 -1.7182 0.0000   -1.7182 1.1576 0.0000
H11 2.0667 -0.1434 0.0000   -0.1434 2.0667 0.0000
H12 -2.0667 -0.1434 0.0000   -0.1434 -2.0667 0.0000
H13 -1.1576 -1.7182 0.0000   -1.7182 -1.1576 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5846 1.5846 1.5846 1.9262 1.0845 3.0106 2.2846 2.2846 2.2846 2.2846 2.2846 2.2846
C2 1.5846 2.1796 2.1796 1.5846 2.4033 2.4033 1.0911 1.0911 3.1937 2.4973 2.4973 3.1937
C3 1.5846 2.1796 2.1796 1.5846 2.4033 2.4033 2.4973 3.1937 1.0911 1.0911 3.1937 2.4973
C4 1.5846 2.1796 2.1796 1.5846 2.4033 2.4033 3.1937 2.4973 2.4973 3.1937 1.0911 1.0911
C5 1.9262 1.5846 1.5846 1.5846 3.0106 1.0845 2.2846 2.2846 2.2846 2.2846 2.2846 2.2846
H6 1.0845 2.4033 2.4033 2.4033 3.0106 4.0951 2.9128 2.9128 2.9128 2.9128 2.9128 2.9128
H7 3.0106 2.4033 2.4033 2.4033 1.0845 4.0951 2.9128 2.9128 2.9128 2.9128 2.9128 2.9128
H8 2.2846 1.0911 2.4973 3.1937 2.2846 2.9128 2.9128 1.8184 3.5883 2.3151 3.5883 4.1335
H9 2.2846 1.0911 3.1937 2.4973 2.2846 2.9128 2.9128 1.8184 4.1335 3.5883 2.3151 3.5883
H10 2.2846 3.1937 1.0911 2.4973 2.2846 2.9128 2.9128 3.5883 4.1335 1.8184 3.5883 2.3151
H11 2.2846 2.4973 1.0911 3.1937 2.2846 2.9128 2.9128 2.3151 3.5883 1.8184 4.1335 3.5883
H12 2.2846 2.4973 3.1937 1.0911 2.2846 2.9128 2.9128 3.5883 2.3151 3.5883 4.1335 1.8184
H13 2.2846 3.1937 2.4973 1.0911 2.2846 2.9128 2.9128 4.1335 3.5883 2.3151 3.5883 1.8184
Maximum atom distance is 4.1335Å between atoms H11 and H12.
picture of Bicyclo[1.1.1]pentane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C5 74.856 C1 C3 C5 74.856
C1 C4 C5 74.856 C2 C1 C3 86.900
C2 C1 C4 86.900 C2 C5 C3 86.900
C2 C5 C4 86.900 C3 C1 C4 86.900
C3 C5 C4 86.900
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.041 C1 C2 H9 116.041
C1 C3 H10 116.041 C1 C3 H11 116.041
C1 C4 H12 116.041 C1 C4 H13 116.041
C2 C1 H6 127.428 C2 C5 H7 127.428
C3 C1 H6 127.428 C3 C5 H7 127.428
C4 C1 H6 127.428 C4 C5 H7 127.428
C5 C2 H8 116.041 C5 C2 H9 116.041
C5 C3 H10 116.041 C5 C3 H11 116.041
C5 C4 H12 116.041 C5 C4 H13 116.041
H8 C2 H9 112.877 H10 C3 H11 112.877
H12 C4 H13 112.877

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