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	hartrees
Energy at 0K	-229.634785
Energy at 298.15K	-229.637518
HF Energy	-229.634785
Nuclear repulsion energy	140.816507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3385	42.08
2	A'	3119	3076	6.80
3	A'	2987	2945	1.14
4	A'	2142	2112	55.09
5	A'	1616	1594	107.86
6	A'	1455	1435	26.99
7	A'	1382	1363	38.83
8	A'	1206	1189	151.98
9	A'	980	967	24.65
10	A'	744	734	7.29
11	A'	655	646	52.12
12	A'	605	597	18.33
13	A'	430	425	2.71
14	A'	177	175	4.48
15	A"	3061	3019	5.44
16	A"	1465	1445	14.16
17	A"	1039	1024	6.85
18	A"	705	696	41.88
19	A"	614	606	3.48
20	A"	254	251	1.83
21	A"	101	100	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.781	0.000
C2	0.000	0.483	0.000
O3	-0.869	1.391	0.000
C4	-0.377	-0.920	0.000
C5	-0.709	-2.101	0.000
H6	1.637	1.869	0.000
H7	1.968	0.336	0.888
H8	1.968	0.336	-0.888
H9	-1.019	-3.128	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5141	2.4311	2.5210	3.6209	1.0993	1.1050	1.1050	4.6418
C2	1.5141		1.2572	1.4520	2.6785	2.1452	2.1645	2.1645	3.7516
O3	2.4311	1.2572		2.3629	3.4955	2.5505	3.1548	3.1548	4.5218
C4	2.5210	1.4520	2.3629		1.2265	3.4399	2.8043	2.8043	2.2998
C5	3.6209	2.6785	3.4955	1.2265		4.6109	3.7269	3.7269	1.0734
H6	1.0993	2.1452	2.5505	3.4399	4.6109		1.8032	1.8032	5.6593
H7	1.1050	2.1645	3.1548	2.8043	3.7269	1.8032		1.7759	4.6595
H8	1.1050	2.1645	3.1548	2.8043	3.7269	1.8032	1.7759		4.6595
H9	4.6418	3.7516	4.5218	2.2998	1.0734	5.6593	4.6595	4.6595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.351	C1	C2	C4	116.392
C2	C1	H6	109.309	C2	C1	H7	110.495
C2	C1	H8	110.495	C2	C4	C5	179.330
O3	C2	C4	121.258	C4	C5	H9	178.878
H6	C1	H7	109.781	H6	C1	H8	109.781
H7	C1	H8	106.953

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

using model chemistry: PBEPBE/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	-0.505
2	C	0.237
3	O	-0.338
4	C	0.190
5	C	-0.409
6	H	0.193
7	H	0.189
8	H	0.189
9	H	0.253

	x	y	z	Total
	2.038	-2.431	0.000	3.172
CHELPG
AIM
ESP

	x	y	z
x	5.415	0.923	0.000
y	0.923	9.337	0.000
z	0.000	0.000	3.234

<r²>	119.158
(<r²>)^1/2	10.916

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

using model chemistry: PBEPBE/6-31G

States and conformations

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