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	hartrees
Energy at 0K	-226.968142
Energy at 298.15K	-226.970705
HF Energy	-226.968142
Nuclear repulsion energy	139.613486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3702	126.98
2	A'	3537	3537	0.65
3	A'	3347	3347	2.81
4	A'	2391	2391	93.00
5	A'	1834	1834	27.74
6	A'	1666	1666	8.87
7	A'	1548	1548	5.66
8	A'	1249	1249	128.82
9	A'	1064	1064	19.94
10	A'	772	772	17.04
11	A'	762	762	13.44
12	A'	617	617	7.88
13	A'	428	428	1.16
14	A'	172	172	1.50
15	A"	3516	3516	0.62
16	A"	1661	1661	6.13
17	A"	1117	1117	5.88
18	A"	793	793	14.51
19	A"	601	601	1.21
20	A"	247	247	0.92
21	A"	131	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.546	0.692	0.000
C2	0.000	0.509	0.000
O3	-0.813	1.461	0.000
C4	-0.442	-0.922	0.000
C5	-0.793	-2.073	0.000
H6	1.795	1.762	0.000
H7	1.977	0.214	0.892
H8	1.977	0.214	-0.892
H9	-1.112	-3.106	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5573	2.4815	2.5616	3.6224	1.0984	1.1000	1.1000	4.6359
C2	1.5573		1.2519	1.4977	2.7012	2.1894	2.1891	2.1891	3.7817
O3	2.4815	1.2519		2.4114	3.5342	2.6256	3.1838	3.1838	4.5763
C4	2.5616	1.4977	2.4114		1.2035	3.4945	2.8178	2.8178	2.2840
C5	3.6224	2.7012	3.5342	1.2035		4.6270	3.7014	3.7014	1.0805
H6	1.0984	2.1894	2.6256	3.4945	4.6270		1.7961	1.7961	5.6698
H7	1.1000	2.1891	3.1838	2.8178	3.7014	1.7961		1.7837	4.6214
H8	1.1000	2.1891	3.1838	2.8178	3.7014	1.7961	1.7837		4.6214
H9	4.6359	3.7817	4.5763	2.2840	1.0805	5.6698	4.6214	4.6214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.736	C1	C2	C4	113.945
C2	C1	H6	109.856	C2	C1	H7	109.737
C2	C1	H8	109.737	C2	C4	C5	179.753
O3	C2	C4	122.319	C4	C5	H9	179.768
H6	C1	H7	109.576	H6	C1	H8	109.576
H7	C1	H8	108.336

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

using model chemistry: wB97X-D/STO-3G

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	-0.239
2	C	0.169
3	O	-0.161
4	C	-0.062
5	C	-0.115
6	H	0.093
7	H	0.094
8	H	0.094
9	H	0.126

	x	y	z	Total
	1.272	-1.203	0.000	1.751
CHELPG
AIM
ESP

	x	y	z
x	2.848	0.694	0.000
y	0.694	5.693	0.000
z	0.000	0.000	1.433

<r²>	119.809
(<r²>)^1/2	10.946

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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