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	hartrees
Energy at 0K	-229.746883
Energy at 298.15K	-229.749429
HF Energy	-229.746883
Nuclear repulsion energy	141.868084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3355	36.59
2	A'	3088	3056	9.22
3	A'	2974	2943	1.15
4	A'	2126	2104	46.15
5	A'	1699	1681	163.05
6	A'	1427	1413	21.73
7	A'	1344	1330	50.27
8	A'	1177	1165	146.15
9	A'	949	939	31.46
10	A'	730	722	11.54
11	A'	595	589	47.59
12	A'	574	568	7.78
13	A'	423	419	2.65
14	A'	163	162	4.25
15	A"	3037	3006	6.32
16	A"	1431	1416	12.18
17	A"	1010	1000	6.06
18	A"	650	643	34.95
19	A"	576	570	0.42
20	A"	213	211	1.81
21	A"	111	110	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.753	0.000
C2	0.000	0.496	0.000
O3	-0.840	1.385	0.000
C4	-0.396	-0.908	0.000
C5	-0.735	-2.075	0.000
H6	1.681	1.834	0.000
H7	1.961	0.291	0.884
H8	1.961	0.291	-0.884
H9	-1.054	-3.100	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5138	2.4156	2.5145	3.5999	1.0974	1.1022	1.1022	4.6185
C2	1.5138		1.2229	1.4590	2.6748	2.1481	2.1607	2.1607	3.7476
O3	2.4156	1.2229		2.3359	3.4626	2.5598	3.1340	3.1340	4.4904
C4	2.5145	1.4590	2.3359		1.2158	3.4396	2.7880	2.7880	2.2887
C5	3.5999	2.6748	3.4626	1.2158		4.5956	3.6943	3.6943	1.0731
H6	1.0974	2.1481	2.5598	3.4396	4.5956		1.8004	1.8004	5.6415
H7	1.1022	2.1607	3.1340	2.7880	3.6943	1.8004		1.7676	4.6230
H8	1.1022	2.1607	3.1340	2.7880	3.6943	1.8004	1.7676		4.6230
H9	4.6185	3.7476	4.4904	2.2887	1.0731	5.6415	4.6230	4.6230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.589	C1	C2	C4	115.514
C2	C1	H6	109.674	C2	C1	H7	110.379
C2	C1	H8	110.379	C2	C4	C5	179.562
O3	C2	C4	120.898	C4	C5	H9	178.828
H6	C1	H7	109.876	H6	C1	H8	109.876
H7	C1	H8	106.614

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.718
2	C	0.154
3	O	-0.233
4	C	0.087
5	C	-0.270
6	H	0.244
7	H	0.246
8	H	0.246
9	H	0.244

	x	y	z	Total
	1.857	-2.157	0.000	2.846
CHELPG
AIM
ESP

	x	y	z
x	6.125	1.101	0.000
y	1.101	9.644	0.000
z	0.000	0.000	3.887

<r²>	118.098
(<r²>)^1/2	10.867

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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