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	hartrees
Energy at 0K	-229.296461
Energy at 298.15K	-229.299181
HF Energy	-228.590624
Nuclear repulsion energy	141.861816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3311	52.28
2	A'	3263	3056	5.43
3	A'	3132	2933	1.07
4	A'	2146	2010	54.38
5	A'	1747	1636	92.56
6	A'	1523	1426	13.90
7	A'	1438	1346	31.82
8	A'	1250	1170	139.77
9	A'	1016	951	22.17
10	A'	761	713	15.21
11	A'	630	590	46.48
12	A'	588	551	4.93
13	A'	439	411	2.30
14	A'	169	158	3.10
15	A"	3223	3018	4.44
16	A"	1527	1430	8.36
17	A"	1069	1001	3.88
18	A"	632	592	39.57
19	A"	586	549	1.56
20	A"	238	223	0.26
21	A"	136	128	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	0.753	0.000
C2	0.000	0.498	0.000
O3	-0.839	1.395	0.000
C4	-0.401	-0.907	0.000
C5	-0.721	-2.088	0.000
H6	1.668	1.824	0.000
H7	1.938	0.294	0.879
H8	1.938	0.294	-0.879
H9	-1.015	-3.110	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5071	2.4111	2.5128	3.5970	1.0863	1.0900	1.0900	4.6015
C2	1.5071		1.2287	1.4610	2.6840	2.1310	2.1377	2.1377	3.7476
O3	2.4111	1.2287		2.3441	3.4852	2.5429	3.1138	3.1138	4.5089
C4	2.5128	1.4610	2.3441		1.2231	3.4263	2.7723	2.7723	2.2866
C5	3.5970	2.6840	3.4852	1.2231		4.5835	3.6765	3.6765	1.0636
H6	1.0863	2.1310	2.5429	3.4263	4.5835		1.7850	1.7850	5.6161
H7	1.0900	2.1377	3.1138	2.7723	3.6765	1.7850		1.7576	4.5912
H8	1.0900	2.1377	3.1138	2.7723	3.6765	1.7850	1.7576		4.5912
H9	4.6015	3.7476	4.5089	2.2866	1.0636	5.6161	4.5912	4.5912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.286	C1	C2	C4	115.683
C2	C1	H6	109.438	C2	C1	H7	109.755
C2	C1	H8	109.755	C2	C4	C5	179.263
O3	C2	C4	121.032	C4	C5	H9	179.156
H6	C1	H7	110.205	H6	C1	H8	110.205
H7	C1	H8	107.460

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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