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	hartrees
Energy at 0K	-229.699401
Energy at 298.15K	-229.702147
HF Energy	-229.699401
Nuclear repulsion energy	142.593682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3342	45.21
2	A'	3202	3052	5.15
3	A'	3079	2934	0.57
4	A'	2233	2129	58.14
5	A'	1823	1737	177.04
6	A'	1485	1416	16.57
7	A'	1409	1343	46.45
8	A'	1234	1176	153.32
9	A'	995	948	20.98
10	A'	762	726	12.78
11	A'	646	616	50.90
12	A'	606	577	8.93
13	A'	438	417	2.86
14	A'	174	165	3.82
15	A"	3152	3004	3.26
16	A"	1491	1421	11.12
17	A"	1053	1004	7.57
18	A"	705	672	37.54
19	A"	601	573	2.08
20	A"	242	231	0.94
21	A"	114	108	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.733	0.000
C2	0.000	0.498	0.000
O3	-0.819	1.393	0.000
C4	-0.413	-0.900	0.000
C5	-0.738	-2.064	0.000
H6	1.687	1.807	0.000
H7	1.943	0.267	0.881
H8	1.943	0.267	-0.881
H9	-1.044	-3.087	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5061	2.3992	2.5055	3.5744	1.0917	1.0961	1.0961	4.5832
C2	1.5061		1.2133	1.4572	2.6659	2.1354	2.1457	2.1457	3.7341
O3	2.3992	1.2133		2.3284	3.4578	2.5404	3.1101	3.1101	4.4859
C4	2.5055	1.4572	2.3284		1.2088	3.4254	2.7720	2.7720	2.2770
C5	3.5744	2.6659	3.4578	1.2088		4.5674	3.6595	3.6595	1.0683
H6	1.0917	2.1354	2.5404	3.4254	4.5674		1.7926	1.7926	5.6045
H7	1.0961	2.1457	3.1101	2.7720	3.6595	1.7926		1.7622	4.5766
H8	1.0961	2.1457	3.1101	2.7720	3.6595	1.7926	1.7622		4.5766
H9	4.5832	3.7341	4.4859	2.2770	1.0683	5.6045	4.5766	4.5766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.469	C1	C2	C4	115.444
C2	C1	H6	109.539	C2	C1	H7	110.094
C2	C1	H8	110.094	C2	C4	C5	179.150
O3	C2	C4	121.087	C4	C5	H9	178.943
H6	C1	H7	110.042	H6	C1	H8	110.042
H7	C1	H8	107.000

All results from a given calculation for CH₃COCCH (3-butyn-2-one)

using model chemistry: PBE1PBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.608
2	C	0.351
3	O	-0.403
4	C	0.262
5	C	-0.488
6	H	0.214
7	H	0.210
8	H	0.210
9	H	0.253

	x	y	z	Total
	1.960	-2.265	0.000	2.995
CHELPG
AIM
ESP

	x	y	z
x	5.282	0.914	0.000
y	0.914	8.851	0.000
z	0.000	0.000	3.400

<r²>	116.738
(<r²>)^1/2	10.805

All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃COCCH (3-butyn-2-one)