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Release 22May 2022
NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for C4H6 (Bicyclo[1.1.0]butane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.57747 0.31067 0.27998
Rotational Constants from 1966Har/Cox:5049
Calculated rotational constants for C4H6 (Bicyclo[1.1.0]butane).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCC 1.497 1 2 1969Cox/Har:1976 across ring
rCC 1.498 1 3 1969Cox/Har:1976
rCH 1.093 3 8 1969Cox/Har:1976 corner of ring
rCH 1.071 1 9 1969Cox/Har:1976 in middle
aCCC 60 2 1 3 1969Cox/Har:1976 across center and to corner
aCCC 60 1 3 2 1969Cox/Har:1976 corner of ring
aCCC 98.3 3 1 4 1969Cox/Har:1976 across a side
aHCH 115.6 5 4 7 1969Cox/Har:1976
aHCC 116.9 1 3 8 1969Cox/Har:1976 corner to middle
aHCC 118.1 1 3 6 1969Cox/Har:1976 corner to middle
aHCC 129.9 3 1 9 1969Cox/Har:1976 corner to middle H
aHCC 128.4 1 2 10 1969Cox/Har:1976 across center to H
picture of Bicyclo[1.1.0]butane

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 5
H-C 6

Atom x (Å) y (Å) z (Å)
C1 0.7485 0.0000 -0.3163
C2 -0.7485 0.0000 -0.3163
C3 0.0000 1.1346 0.3126
C4 0.0000 -1.1346 0.3126
H5 0.0000 -1.1537 1.4054
H6 0.0000 1.1537 1.4054
H7 0.0000 -2.0850 -0.2273
H8 0.0000 2.0850 -0.2273
H9 1.4137 0.0000 -1.1557
H10 -1.4137 0.0000 -1.1557

Atom - Atom Distances (Å)

  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.49701.49771.49772.20362.20362.21712.21711.07102.3194
C21.49701.49771.49772.20362.20362.21712.21712.31941.0710
C31.49771.49772.26932.53591.09303.26461.09302.33282.3328
C41.49771.49772.26931.09302.53591.09303.26462.33282.3328
H52.20362.20362.53591.09302.30751.87963.62703.14473.1447
H62.20362.20361.09302.53592.30753.62701.87963.14473.1447
H72.21712.21713.26461.09301.87963.62704.17002.68472.6847
H82.21712.21711.09303.26463.62701.87964.17002.68472.6847
H91.07102.31942.33282.33283.14473.14472.68472.68472.8275
H102.31941.07102.33282.33283.14473.14472.68472.68472.8275

Calculated geometries for C4H6 (Bicyclo[1.1.0]butane).
References
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squib reference DOI
1966Har/Cox:5049 Harmoy, M; Cox, K. "Microwave Spectrum, Dipole Moment, and Structure of Bicyclo[1.1.0]butane." Journal of the American Chemical Society. 88, 5049-5050 (1966) 10.1021/ja00973a066
1969Cox/Har:1976 Cox, Harmony, Nelson, Wiberg, Microwave Spectrum and Stucture of Bicyclo[1.1.0]butane, J. of Chem. Phys., Vol. 50, #5, pgs. 1976-1980 10.1063/1.1671318

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