CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)			kJ mol^-1
Hfg(0K)			kJ mol^-1
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	81.30	1.40	J K^-1 mol^-1	webbook

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	A_g	2995		1966Mil/Mat:173
2	A_g	2079
3	A_g	1430
4	A_g	878
5	A_u	736
6	B_1u	2994
7	B_1u	1608
8	B_1u	1370
9	B_2g	878						assumed under nu4
10	B_2g	544						moved from nu9 moved from nu9
11	B_2u	3080
12	B_2u	1060
13	B_2u	215
14	B_3g	3059
15	B_3g							663 questionable
16	B_3g	330
17	B_3u	854
18	B_3u	215						asssumed from nu13

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.083		3	5			1976Hellwege(II/7)
rCC	1.318		1	3			1976Hellwege(II/7)
rCC	1.283		1	2			1976Hellwege(II/7)
aHCH	117		5	3	6		1976Hellwege(II/7)	!assumed
aHCC	121.5		1	3	5		1976Hellwege(II/7)	by symmetry

Atom	y (Å)	z (Å)
C1	0.0000	0.6415
C2	0.0000	-0.6415
C3	0.0000	1.9595
C4	0.0000	-1.9595
H5	0.9234	2.5254
H6	-0.9234	2.5254
H7	0.9234	-2.5254
H8	-0.9234	-2.5254

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.2830	1.3180	2.6010	2.0980	2.0980	3.2987	3.2987
C2	1.2830		2.6010	1.3180	3.2987	3.2987	2.0980	2.0980
C3	1.3180	2.6010		3.9190	1.0830	1.0830	4.5789	4.5789
C4	2.6010	1.3180	3.9190		4.5789	4.5789	1.0830	1.0830
H5	2.0980	3.2987	1.0830	4.5789		1.8468	5.0507	5.3778
H6	2.0980	3.2987	1.0830	4.5789	1.8468		5.3778	5.0507
H7	3.2987	2.0980	4.5789	1.0830	5.0507	5.3778		1.8468
H8	3.2987	2.0980	4.5789	1.0830	5.3778	5.0507	1.8468

	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	C4	180.000	C1	C3	H5	121.500
C1	C3	H6	121.500	C2	C1	C3	180.000
C2	C4	H7	121.500	C2	C4	H8	121.500
H5	C3	H6	117.000	H7	C4	H8	117.000

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	¹A_g	D_2h	True							D_2h	0	2

squib	reference	DOI
1966Mil/Mat:173	FA Miller, I Matsubara "Butatriene: infrared and Raman spectra and structure" Spectrochemica Acta 1966, 22, 173-186	10.1016/0371-1951(66)80228-X
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C=C	3
H-C	4

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Experimental data for H2CCCCH2 (Butatriene)

Experimental data for H₂CCCCH₂ (Butatriene)