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'		3262	1973Cor:1885
2	A'		3011	1973Cor:1885
3	A'		2921	1973Cor:1885
4	A'		2099	1973Cor:1885
5	A'		1690	1973Cor:1885
6	A'		1426	1973Cor:1885
7	A'		1364	1973Cor:1885
8	A'		1198	1973Cor:1885
9	A'		981	1973Cor:1885
10	A'		741	1973Cor:1885
11	A'		700	1973Cor:1885
12	A'		587	1973Cor:1885
13	A'		435	1973Cor:1885
14	A'		183	1973Cor:1885
15	A"		2972	1973Cor:1885
16	A"		1426	1973Cor:1885
17	A"		1022	1973Cor:1885
18	A"		700	1973Cor:1885
19	A"		587	1973Cor:1885
20	A"		228	1973Cor:1885				nu21

Bond Type	Count
H-C	4
C-C	2
C=O	1
C#C	1

Atom 1	Atom 2
C1	C2
C1	H6
C1	H7
C1	H8
C2	O3
C2	C4
C4	C5
C5	H9

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							C_s	2	3

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True						C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Experimental data for CH3COCCH (3-butyn-2-one)

Experimental data for CH₃COCCH (3-butyn-2-one)