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	hartrees
Energy at 0K	-229.325468
Energy at 298.15K	-229.328240
HF Energy	-228.601766
Nuclear repulsion energy	142.317444

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3300	47.73
2	A'	3258	3032	6.43
3	A'	3134	2916	1.74
4	A'	2264	2106	47.88
5	A'	1842	1714	173.17
6	A'	1524	1418	14.33
7	A'	1451	1350	31.87
8	A'	1260	1173	138.88
9	A'	1028	956	20.61
10	A'	769	716	16.35
11	A'	660	615	56.25
12	A'	606	564	11.89
13	A'	448	417	1.98
14	A'	173	161	4.35
15	A"	3213	2990	5.28
16	A"	1519	1413	9.61
17	A"	1073	998	3.08
18	A"	680	633	51.97
19	A"	594	553	1.52
20	A"	235	219	0.95
21	A"	120	112	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.486	0.757	0.000
C2	0.000	0.498	0.000
O3	-0.832	1.386	0.000
C4	-0.409	-0.911	0.000
C5	-0.722	-2.079	0.000
H6	1.664	1.828	0.000
H7	1.938	0.299	0.879
H8	1.938	0.299	-0.879
H9	-1.015	-3.101	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5079	2.4012	2.5237	3.5940	1.0857	1.0898	1.0898	4.5976
C2	1.5079		1.2164	1.4670	2.6769	2.1296	2.1376	2.1376	3.7400
O3	2.4012	1.2164		2.3351	3.4670	2.5342	3.1028	3.1028	4.4910
C4	2.5237	1.4670	2.3351		1.2100	3.4342	2.7828	2.7828	2.2731
C5	3.5940	2.6769	3.4670	1.2100		4.5779	3.6748	3.6748	1.0631
H6	1.0857	2.1296	2.5342	3.4342	4.5779		1.7851	1.7851	5.6099
H7	1.0898	2.1376	3.1028	2.7828	3.6748	1.7851		1.7584	4.5884
H8	1.0898	2.1376	3.1028	2.7828	3.6748	1.7851	1.7584		4.5884
H9	4.5976	3.7400	4.4910	2.2731	1.0631	5.6099	4.5884	4.5884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.271	C1	C2	C4	116.052
C2	C1	H6	109.308	C2	C1	H7	109.699
C2	C1	H8	109.699	C2	C4	C5	178.810
O3	C2	C4	120.677	C4	C5	H9	178.994
H6	C1	H7	110.277	H6	C1	H8	110.277
H7	C1	H8	107.560

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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