CCCBDB listing of experimental data page 2

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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'	3335		1961Kin/Mou:286-290					CH stretch
2	A'	2869							CH stretch
3	A'	2125							C#C str
4	A'	1692							C=O str
5	A'	1398							HCO bend
6	A'	950							CC stretch
7	A'	691							HC#C bend
8	A'	615							CCO bend
9	A'	261							CCC bend
10	A"	990							HCO bend
11	A"	669							HC#C bend
12	A"	226							CCC bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.453	0.002	2	3			1998Kuc
rCC	1.211	0.006	1	2			1998Kuc
rCO	1.214	0.005	3	4			1998Kuc
rCH	1.085	0.007	1	5			1998Kuc
rCH	1.130	0.006	3	6			1998Kuc
aCCO	124.2	0.2	2	3	4		1998Kuc
aHCO	122.1	0.8	4	3	6		1998Kuc
aCCC	178.6	0.3	1	2	3		1998Kuc
dCCCO	180		1	2	3	4	1998Kuc

Atom	x (Å)	y (Å)
C1	-0.3952	1.8363
C2	0.0000	0.6916
C3	0.5075	-0.6696
O4	-0.1950	-1.6597
H5	-0.7492	2.8619
H6	1.6356	-0.7338

	C1	C2	C3	O4	H5	H6
C1		1.2110	2.6635	3.5017	1.0850	3.2756
C2	1.2110		1.4527	2.3594	2.2960	2.1695
C3	2.6635	1.4527		1.2140	3.7484	1.1300
O4	3.5017	2.3594	1.2140		4.5555	2.0515
H5	1.0850	2.2960	3.7484	4.5555		4.3147
H6	3.2756	2.1695	1.1300	2.0515	4.3147

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.600	C2	C1	H5	180.000
C2	C3	O4	124.200	C2	C3	H6	113.700
O4	C3	H6	122.100

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	2.360	1.470		2.780	1984Bro/God:1951-1954	NSRDS-NBS10 2.47 older,poorer measurement	C_s	2	3

squib	reference	DOI
1961Kin/Mou:286-290	GW King, D Moule "Infra-red and Raman spectra of propynal" Spectrochimica Acta, 1961, 17, 288 - 290	10.1016/0371-1951(61)80074-X
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
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
2015Bar/App:44-48	J Barros, D Appadoo, D McNaughton, EG Robertson, C Medcraft, R Plathe, P Roy, L Manceron "The rotational spectrum of propynal in the 250–700 GHz range using coherent synchrotron radiation Fourier transform spectrometry" Journal of Molecular Spectroscopy 307 (2015) 44–48	10.1016/j.jms.2014.12.011
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for HCCCHO (2-propynal)