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	hartrees
Energy at 0K	-229.807616
Energy at 298.15K	-229.810404
HF Energy	-229.807616
Nuclear repulsion energy	143.213695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3339	52.88
2	A'	3170	3049	5.18
3	A'	3053	2936	0.44
4	A'	2213	2128	48.27
5	A'	1785	1717	214.93
6	A'	1451	1396	17.72
7	A'	1380	1328	47.83
8	A'	1220	1173	141.67
9	A'	982	945	24.38
10	A'	756	727	14.27
11	A'	688	662	41.08
12	A'	605	582	12.40
13	A'	439	422	2.73
14	A'	174	167	5.32
15	A"	3121	3002	2.05
16	A"	1458	1403	10.40
17	A"	1041	1001	6.33
18	A"	748	720	32.32
19	A"	597	574	4.89
20	A"	234	225	1.91
21	A"	112	108	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.482	0.728	0.000
C2	0.000	0.498	0.000
O3	-0.815	1.388	0.000
C4	-0.413	-0.896	0.000
C5	-0.734	-2.053	0.000
H6	1.689	1.796	0.000
H7	1.929	0.256	0.877
H8	1.929	0.256	-0.877
H9	-1.036	-3.074	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.4999	2.3902	2.4964	3.5565	1.0876	1.0923	1.0923	4.5603
C2	1.4999		1.2074	1.4540	2.6545	2.1306	2.1333	2.1333	3.7187
O3	2.3902	1.2074		2.3198	3.4428	2.5374	3.0960	3.0960	4.4677
C4	2.4964	1.4540	2.3198		1.2007	3.4161	2.7543	2.7543	2.2648
C5	3.5565	2.6545	3.4428	1.2007		4.5486	3.6325	3.6325	1.0642
H6	1.0876	2.1306	2.5374	3.4161	4.5486		1.7887	1.7887	5.5805
H7	1.0923	2.1333	3.0960	2.7543	3.6325	1.7887		1.7545	4.5441
H8	1.0923	2.1333	3.0960	2.7543	3.6325	1.7887	1.7545		4.5441
H9	4.5603	3.7187	4.4677	2.2648	1.0642	5.5805	4.5441	4.5441

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.614	C1	C2	C4	115.364
C2	C1	H6	109.829	C2	C1	H7	109.767
C2	C1	H8	109.767	C2	C4	C5	178.962
O3	C2	C4	121.022	C4	C5	H9	178.993
H6	C1	H7	110.283	H6	C1	H8	110.283
H7	C1	H8	106.867

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	-0.645
2	C	0.504
3	O	-0.621
4	C	0.915
5	C	-1.252
6	H	0.228
7	H	0.234
8	H	0.234
9	H	0.403

	x	y	z	Total
	2.099	-2.283	0.000	3.101
CHELPG
AIM
ESP

	x	y	z
x	7.302	0.831	0.000
y	0.831	10.116	0.000
z	0.000	0.000	5.276

<r²>	116.353
(<r²>)^1/2	10.787

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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