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	hartrees
Energy at 0K	-229.746879
Energy at 298.15K	-229.749402
HF Energy	-229.746879
Nuclear repulsion energy	141.868211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3355	36.57
2	A'	3088	3056	9.21
3	A'	2974	2943	1.15
4	A'	2126	2104	46.09
5	A'	1699	1681	163.09
6	A'	1427	1412	21.94
7	A'	1343	1329	49.96
8	A'	1177	1164	146.23
9	A'	948	939	31.17
10	A'	729	722	11.56
11	A'	594	588	47.25
12	A'	574	568	8.11
13	A'	422	418	2.67
14	A'	163	161	4.24
15	A"	3038	3006	6.33
16	A"	1430	1415	12.18
17	A"	1010	999	6.06
18	A"	650	643	34.95
19	A"	575	569	0.42
20	A"	213	211	1.81
21	A"	101	100	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.752	0.000
C2	0.000	0.496	0.000
O3	-0.839	1.386	0.000
C4	-0.397	-0.907	0.000
C5	-0.735	-2.075	0.000
H6	1.682	1.833	0.000
H7	1.961	0.290	0.884
H8	1.961	0.290	-0.884
H9	-1.055	-3.099	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5139	2.4155	2.5145	3.5993	1.0974	1.1022	1.1022	4.6178
C2	1.5139		1.2229	1.4589	2.6747	2.1481	2.1608	2.1608	3.7476
O3	2.4155	1.2229		2.3360	3.4632	2.5596	3.1340	3.1340	4.4911
C4	2.5145	1.4589	2.3360		1.2158	3.4396	2.7880	2.7880	2.2887
C5	3.5993	2.6747	3.4632	1.2158		4.5951	3.6934	3.6934	1.0731
H6	1.0974	2.1481	2.5596	3.4396	4.5951		1.8004	1.8004	5.6409
H7	1.1022	2.1608	3.1340	2.7880	3.6934	1.8004		1.7676	4.6221
H8	1.1022	2.1608	3.1340	2.7880	3.6934	1.8004	1.7676		4.6221
H9	4.6178	3.7476	4.4911	2.2887	1.0731	5.6409	4.6221	4.6221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.577	C1	C2	C4	115.514
C2	C1	H6	109.673	C2	C1	H7	110.382
C2	C1	H8	110.382	C2	C4	C5	179.644
O3	C2	C4	120.910	C4	C5	H9	178.781
H6	C1	H7	109.874	H6	C1	H8	109.874
H7	C1	H8	106.612

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

using model chemistry: PBEPBE/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	-0.234
4	C	0.086
5	C	-0.270
6	H	0.244
7	H	0.246
8	H	0.246
9	H	0.244

	x	y	z	Total
	1.856	-2.159	0.000	2.847
CHELPG
AIM
ESP

	x	y	z
x	6.124	1.101	0.000
y	1.101	9.644	0.000
z	0.000	0.000	3.887

<r²>	118.096
(<r²>)^1/2	10.867

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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