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	hartrees
Energy at 0K	-229.533712
Energy at 298.15K	-229.536471
HF Energy	-228.677642
Nuclear repulsion energy	142.461091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3319	55.77
2	A'	3209	3053	4.12
3	A'	3083	2934	0.52
4	A'	2120	2017	46.21
5	A'	1725	1641	123.62
6	A'	1475	1404	16.67
7	A'	1396	1329	38.91
8	A'	1223	1164	133.61
9	A'	991	943	22.12
10	A'	753	716	15.89
11	A'	677	644	39.55
12	A'	590	562	10.43
13	A'	435	414	2.06
14	A'	167	159	4.18
15	A"	3166	3013	1.98
16	A"	1486	1414	9.81
17	A"	1046	995	3.85
18	A"	691	658	37.41
19	A"	590	561	2.98
20	A"	236	224	1.28
21	A"	134	128	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.727	0.000
C2	0.000	0.506	0.000
O3	-0.815	1.401	0.000
C4	-0.410	-0.902	0.000
C5	-0.740	-2.071	0.000
H6	1.697	1.793	0.000
H7	1.930	0.257	0.878
H8	1.930	0.257	-0.878
H9	-1.072	-3.080	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5056	2.4010	2.5019	3.5779	1.0857	1.0890	1.0890	4.5891
C2	1.5056		1.2110	1.4659	2.6813	2.1298	2.1346	2.1346	3.7431
O3	2.4010	1.2110		2.3384	3.4737	2.5424	3.1006	3.1006	4.4893
C4	2.5019	1.4659	2.3384		1.2155	3.4203	2.7546	2.7546	2.2773
C5	3.5779	2.6813	3.4737	1.2155		4.5684	3.6498	3.6498	1.0624
H6	1.0857	2.1298	2.5424	3.4203	4.5684		1.7841	1.7841	5.6051
H7	1.0890	2.1346	3.1006	2.7546	3.6498	1.7841		1.7567	4.5743
H8	1.0890	2.1346	3.1006	2.7546	3.6498	1.7841	1.7567		4.5743
H9	4.5891	3.7431	4.4893	2.2773	1.0624	5.6051	4.5743	4.5743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.851	C1	C2	C4	114.691
C2	C1	H6	109.481	C2	C1	H7	109.664
C2	C1	H8	109.664	C2	C4	C5	179.516
O3	C2	C4	121.458	C4	C5	H9	177.515
H6	C1	H7	110.246	H6	C1	H8	110.246
H7	C1	H8	107.513

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

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

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