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	hartrees
Energy at 0K	-229.469835
Energy at 298.15K	-229.472207
HF Energy	-228.661492
Nuclear repulsion energy	141.751810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3478	3349
2	A'	3173	3055
3	A'	3056	2943
4	A'	2103	2025
5	A'	1679	1617
6	A'	1482	1427
7	A'	1408	1356
8	A'	1210	1165
9	A'	988	951
10	A'	736	709
11	A'	620	597
12	A'	575	554
13	A'	435	419
14	A'	156	151
15	A"	3134	3018
16	A"	1478	1423
17	A"	1039	1000
18	A"	607	585
19	A"	516	497
20	A"	127	122
21	A"	93	90

Atom	x (Å)	y (Å)	z (Å)
C1	1.496	0.730	0.000
C2	0.000	0.503	0.000
O3	-0.824	1.410	0.000
C4	-0.416	-0.904	0.000
C5	-0.737	-2.079	0.000
H6	1.704	1.800	0.000
H7	1.938	0.258	0.882
H8	1.938	0.258	-0.882
H9	-1.046	-3.099	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5129	2.4173	2.5146	3.5887	1.0901	1.0938	1.0938	4.5953
C2	1.5129		1.2255	1.4666	2.6853	2.1417	2.1437	2.1437	3.7501
O3	2.4173	1.2255		2.3494	3.4904	2.5579	3.1201	3.1201	4.5141
C4	2.5146	1.4666	2.3494		1.2188	3.4357	2.7696	2.7696	2.2836
C5	3.5887	2.6853	3.4904	1.2188		4.5836	3.6609	3.6609	1.0649
H6	1.0901	2.1417	2.5579	3.4357	4.5836		1.7916	1.7916	5.6176
H7	1.0938	2.1437	3.1201	2.7696	3.6609	1.7916		1.7639	4.5773
H8	1.0938	2.1437	3.1201	2.7696	3.6609	1.7916	1.7639		4.5773
H9	4.5953	3.7501	4.5141	2.2836	1.0649	5.6176	4.5773	4.5773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.606	C1	C2	C4	115.109
C2	C1	H6	109.654	C2	C1	H7	109.596
C2	C1	H8	109.596	C2	C4	C5	178.819
O3	C2	C4	121.284	C4	C5	H9	178.463
H6	C1	H7	110.241	H6	C1	H8	110.241
H7	C1	H8	107.479

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

using model chemistry: MP4/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: MP4/TZVP

States and conformations

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