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	hartrees
Energy at 0K	-229.479632
Energy at 298.15K	-229.482478
HF Energy	-228.642423
Nuclear repulsion energy	142.138721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3324	54.04
2	A'	3211	3046	5.93
3	A'	3087	2928	0.98
4	A'	2121	2012	50.82
5	A'	1750	1660	109.59
6	A'	1482	1406	14.61
7	A'	1403	1331	43.40
8	A'	1228	1165	136.69
9	A'	999	948	23.05
10	A'	755	716	17.04
11	A'	707	670	37.08
12	A'	595	564	10.93
13	A'	442	419	1.84
14	A'	174	165	3.57
15	A"	3173	3010	4.45
16	A"	1489	1412	10.47
17	A"	1050	996	3.66
18	A"	717	680	32.47
19	A"	596	566	3.71
20	A"	253	240	1.67
21	A"	137	130	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.726	0.000
C2	0.000	0.505	0.000
O3	-0.818	1.406	0.000
C4	-0.417	-0.898	0.000
C5	-0.740	-2.074	0.000
H6	1.706	1.795	0.000
H7	1.932	0.251	0.881
H8	1.932	0.251	-0.881
H9	-1.039	-3.096	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5084	2.4081	2.5063	3.5810	1.0903	1.0938	1.0938	4.5845
C2	1.5084		1.2171	1.4637	2.6831	2.1389	2.1388	2.1388	3.7481
O3	2.4081	1.2171		2.3390	3.4812	2.5537	3.1104	3.1104	4.5079
C4	2.5063	1.4637	2.3390		1.2196	3.4292	2.7592	2.7592	2.2845
C5	3.5810	2.6831	3.4812	1.2196		4.5776	3.6498	3.6498	1.0650
H6	1.0903	2.1389	2.5537	3.4292	4.5776		1.7926	1.7926	5.6091
H7	1.0938	2.1388	3.1104	2.7592	3.6498	1.7926		1.7626	4.5615
H8	1.0938	2.1388	3.1104	2.7592	3.6498	1.7926	1.7626		4.5615
H9	4.5845	3.7481	4.5079	2.2845	1.0650	5.6091	4.5615	4.5615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.795	C1	C2	C4	114.972
C2	C1	H6	109.742	C2	C1	H7	109.524
C2	C1	H8	109.524	C2	C4	C5	178.833
O3	C2	C4	121.233	C4	C5	H9	179.056
H6	C1	H7	110.325	H6	C1	H8	110.325
H7	C1	H8	107.363

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: MP2=FULL/6-311G**

States and conformations

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