CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	217.15	0.84	kJ mol^-1	webbook
Hfg(0K)		0.84	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	3131		1990Wib/Wad:2184
2	A₁	3044		1990Wib/Wad:2184
3	A₁	2935		1990Wib/Wad:2184
4	A₁	1501		1990Wib/Wad:2184
5	A₁	1266		1990Wib/Wad:2184
6	A₁	1081		1990Wib/Wad:2184
7	A₁	839		1990Wib/Wad:2184
8	A₁	657		1990Wib/Wad:2184
9	A₁	423		1990Wib/Wad:2184
10	A₂	1172		1990Wib/Wad:2184
11	A₂	1063		1990Wib/Wad:2184
12	A₂	909		1990Wib/Wad:2184
13	A₂	838		1990Wib/Wad:2184
14	B₁	3120		1990Wib/Wad:2184
15	B₁	1110		1990Wib/Wad:2184
16	B₁	1092		1990Wib/Wad:2184
17	B₁	980		1990Wib/Wad:2184
18	B₁	737		1990Wib/Wad:2184
19	B₂	3044		1990Wib/Wad:2184
20	B₂	2969		1990Wib/Wad:2184
21	B₂	1485		1990Wib/Wad:2184
22	B₂	1261		1990Wib/Wad:2184
23	B₂	1081		1990Wib/Wad:2184
24	B₂	935		1990Wib/Wad:2184

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
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

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

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.4970	1.4977	1.4977	2.2036	2.2036	2.2171	2.2171	1.0710	2.3194
C2	1.4970		1.4977	1.4977	2.2036	2.2036	2.2171	2.2171	2.3194	1.0710
C3	1.4977	1.4977		2.2693	2.5359	1.0930	3.2646	1.0930	2.3328	2.3328
C4	1.4977	1.4977	2.2693		1.0930	2.5359	1.0930	3.2646	2.3328	2.3328
H5	2.2036	2.2036	2.5359	1.0930		2.3075	1.8796	3.6270	3.1447	3.1447
H6	2.2036	2.2036	1.0930	2.5359	2.3075		3.6270	1.8796	3.1447	3.1447
H7	2.2171	2.2171	3.2646	1.0930	1.8796	3.6270		4.1700	2.6847	2.6847
H8	2.2171	2.2171	1.0930	3.2646	3.6270	1.8796	4.1700		2.6847	2.6847
H9	1.0710	2.3194	2.3328	2.3328	3.1447	3.1447	2.6847	2.6847		2.8275
H10	2.3194	1.0710	2.3328	2.3328	3.1447	3.1447	2.6847	2.6847	2.8275

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.017	C1	C2	C4	60.017
C1	C2	H6	70.143	C1	C3	C2	59.967
C1	C3	H7	35.256	C1	C3	H9	20.668
C1	C4	C2	59.967	C1	C4	H8	35.256
C1	C4	H10	70.736	C2	C1	C3	60.017
C2	C1	C4	60.017	C2	C1	H5	70.143
C2	C3	H7	35.256	C2	C3	H9	70.736
C2	C4	H8	35.256	C2	C4	H10	20.668
C3	C1	C4	98.501	C3	C1	H5	84.190
C3	C2	C4	98.501	C3	C2	H6	26.556
C4	C1	H5	26.556	C4	C2	H6	84.190
H7	C3	H9	54.283	H8	C4	H10	54.283

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True			0.675	0.675	1966Har/Cox:5049	MW +-0.01 μ₀	C_2v	1	2

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
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1990Wib/Wad:2184	KB Wiberg, ST Waddell, RE Rosenberg "INFRARED INTENSITIES - BICYCLO[1.1.0]BUTANE - A NORMAL COORDINATE ANALYSIS AND COMPARISON WITH CYCLOPROPANE AND [1.1.1]PROPELLANE" J. Am. Chem. Soc. 112(6) 2184-2194, 1990	10.1021/ja00162a021
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	5
H-C	6

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Experimental data for C4H6 (Bicyclo[1.1.0]butane)

Experimental data for C₄H₆ (Bicyclo[1.1.0]butane)