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	hartrees
Energy at 0K	-229.416118
Energy at 298.15K	-229.418805
HF Energy	-228.665933
Nuclear repulsion energy	142.881272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3305	47.92
2	A'	3217	3008	7.92
3	A'	3100	2900	1.63
4	A'	2262	2116	45.35
5	A'	1848	1728	167.00
6	A'	1502	1404	12.24
7	A'	1435	1342	31.81
8	A'	1243	1162	138.44
9	A'	1016	950	23.54
10	A'	763	713	16.52
11	A'	684	640	45.22
12	A'	610	570	12.27
13	A'	452	423	1.53
14	A'	170	159	3.69
15	A"	3174	2968	6.23
16	A"	1495	1398	9.77
17	A"	1063	994	3.10
18	A"	666	623	45.37
19	A"	565	529	0.11
20	A"	173	162	0.56
21	A"	126	118	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.712	0.000
C2	0.000	0.503	0.000
O3	-0.799	1.406	0.000
C4	-0.436	-0.896	0.000
C5	-0.745	-2.057	0.000
H6	1.711	1.777	0.000
H7	1.930	0.237	0.879
H8	1.930	0.237	-0.879
H9	-1.047	-3.074	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5075	2.3943	2.5118	3.5607	1.0864	1.0904	1.0904	4.5598
C2	1.5075		1.2050	1.4657	2.6664	2.1330	2.1371	2.1371	3.7278
O3	2.3943	1.2050		2.3298	3.4628	2.5374	3.0956	3.0956	4.4867
C4	2.5118	1.4657	2.3298		1.2013	3.4285	2.7668	2.7668	2.2624
C5	3.5607	2.6664	3.4628	1.2013		4.5530	3.6320	3.6320	1.0614
H6	1.0864	2.1330	2.5374	3.4285	4.5530		1.7860	1.7860	5.5804
H7	1.0904	2.1371	3.0956	2.7668	3.6320	1.7860		1.7578	4.5390
H8	1.0904	2.1371	3.0956	2.7668	3.6320	1.7860	1.7578		4.5390
H9	4.5598	3.7278	4.4867	2.2624	1.0614	5.5804	4.5390	4.5390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.553	C1	C2	C4	115.292
C2	C1	H6	109.566	C2	C1	H7	109.652
C2	C1	H8	109.652	C2	C4	C5	177.579
O3	C2	C4	121.156	C4	C5	H9	178.363
H6	C1	H7	110.261	H6	C1	H8	110.261
H7	C1	H8	107.419

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

using model chemistry: MP3/TZVP

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

using model chemistry: MP3/TZVP

States and conformations

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