CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-109.70	2.40	kJ mol^-1	webbook
Hfg(0K)		2.40	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	93.92		J K^-1 mol^-1	TRC

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'	3058		1981Oel/Bou:179
2	A'	2995		1981Oel/Bou:179
3	A'	2963		1981Oel/Bou:179
4	A'	2938		1981Oel/Bou:179
5	A'	2805		1981Oel/Bou:179
6	A'	1720		1981Oel/Bou:179
7	A'	1649		1981Oel/Bou:179
8	A'	1455		1981Oel/Bou:179
9	A'	1391		1981Oel/Bou:179
10	A'	1375		1981Oel/Bou:179
11	A'	1304		1981Oel/Bou:179
12	A'	1253		1981Oel/Bou:179
13	A'	1147		1981Oel/Bou:179
14	A'	1074		1981Oel/Bou:179
15	A'	973		1981Oel/Bou:179
16	A'	539		1981Oel/Bou:179
17	A'	464		1981Oel/Bou:179
18	A'	230		1981Oel/Bou:179
19	A"	2980		1981Oel/Bou:179
20	A"	1455		1981Oel/Bou:179
21	A"	1042		1981Oel/Bou:179
22	A"	973		1981Oel/Bou:179
23	A"	928		1981Oel/Bou:179
24	A"	780		1981Oel/Bou:179
25	A"	295		1981Oel/Bou:179
26	A"	173		1981Oel/Bou:179
27	A"	122		1981Oel/Bou:179

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.470		3	4			1976Hellwege(II/7)	!assumed, from C=O
rCC	1.345		2	3			1976Hellwege(II/7)	!assumed
rCC	1.501		1	2			1976Hellwege(II/7)	!assumed, to end
rCO	1.219		4	5			1976Hellwege(II/7)	!assumed
rCH	1.108		4	6			1976Hellwege(II/7)	!assumed, C with =O
rCH	1.086		2	8			1976Hellwege(II/7)	!assumed, C with =C away from O
rCH	1.084		3	7			1976Hellwege(II/7)	!assumed, C with =C towards O
rCH	1.090		1	9			1976Hellwege(II/7)	!assumed, end C
aCCC	119.83		2	3	4		1976Hellwege(II/7)	!assumed, towards =O
aCCO	123.28		3	4	5		1976Hellwege(II/7)	!assumed
aHCC	115.1		3	4	6		1976Hellwege(II/7)	!assumed, middle C has =O
aHCH	109.47		9	1	10		1976Hellwege(II/7)	!assumed, end C
aHCC	109.47		2	1	9		1976Hellwege(II/7)	!assumed, towards end C
aHCC	122.83		2	3	7		1976Hellwege(II/7)	!assumed
aCCC	125.64		2	3	4		1976Hellwege(II/7)
aHCC	116.09		3	4	6		1976Hellwege(II/7)
dHCCH	120.5		9	1	2	10		from HF/6-31G*

Atom	x (Å)	y (Å)	z (Å)
C1	2.3582	-0.5752	0.0000
C2	0.8612	-0.6845	0.0000
C3	0.0000	0.3486	0.0000
C4	-1.4477	0.0937	0.0000
O5	-2.2832	0.9813	0.0000
H6	-1.7366	-0.9760	0.0000
H7	0.3239	1.3851	0.0000
H8	0.5379	-1.7192	0.0000
H9	2.7651	0.4360	0.0000
H10	2.8725	-1.0359	0.8435
H11	2.8725	-1.0359	-0.8435

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5010	2.5327	3.8643	4.8955	4.1144	2.8252	2.1500	1.0900	1.0900	1.0900
C2	1.5010		1.3450	2.4366	3.5585	2.6142	2.1383	1.0840	2.2091	2.2091	2.2091
C3	2.5327	1.3450		1.4700	2.3693	2.1841	1.0860	2.1366	2.7664	3.2984	3.2984
C4	3.8643	2.4366	1.4700		1.2190	1.1080	2.1924	2.6887	4.2267	4.5444	4.5444
O5	4.8955	3.5585	2.3693	1.2190		2.0322	2.6382	3.9053	5.0776	5.6002	5.6002
H6	4.1144	2.6142	2.1841	1.1080	2.0322		3.1338	2.3929	4.7179	4.6861	4.6861
H7	2.8252	2.1383	1.0860	2.1924	2.6382	3.1338		3.1117	2.6191	3.6150	3.6150
H8	2.1500	1.0840	2.1366	2.6887	3.9053	2.3929	3.1117		3.0992	2.5747	2.5747
H9	1.0900	2.2091	2.7664	4.2267	5.0776	4.7179	2.6191	3.0992		1.6998	1.6998
H10	1.0900	2.2091	3.2984	4.5444	5.6002	4.6861	3.6150	2.5747	1.6998		1.6870
H11	1.0900	2.2091	3.2984	4.5444	5.6002	4.6861	3.6150	2.5747	1.6998	1.6870

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.640	C1	C2	H8	111.530
C2	C1	H9	116.090	C2	C1	H10	116.090
C2	C1	H11	116.090	C2	C3	C4	119.830
C2	C3	H7	122.830	C3	C2	H8	122.830
C3	C4	O5	123.280	C3	C4	H6	115.100
C4	C3	H7	117.340	O5	C4	H6	121.620
H9	C1	H10	102.472	H9	C1	H11	102.472
H10	C1	H11	101.399

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^'	C_s	True	3.628	1.020		3.679	1984Bro/God:1951-1954		C_s	2	3

squib	reference	DOI
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.
1981Oel/Bou:179	Oelichmann, Bougeard, and Schrader. Coupled Calculation of Vibrational Frequencies and Intensities: Part IV. IR and Raman spectra of crotonaldehyde, methacrolein and methylvinylketone. J. Mol. Struct. Vol. 77. pgs. 179-194.	10.1016/0022-2860(81)80063-4
1984Bro/God:1951-1954	RD Brown, PD Godfrey "Stark Effect Measurements of Molecular Dipole Moments" Aust. J. Chem., 1984,37, 1951-4	10.1071/ch9841951
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	6
C-C	2
C=C	1
C=O	1

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Experimental data for CHOCHCHCH3 (2-Butenal)

Experimental data for CHOCHCHCH₃ (2-Butenal)