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	hartrees
Energy at 0K	-229.616505
Energy at 298.15K	-229.619468
HF Energy	-228.672927
Nuclear repulsion energy	143.569830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3290	48.76
2	A'	3209	2993	5.33
3	A'	3105	2896	0.73
4	A'	2269	2116	47.14
5	A'	1868	1743	163.34
6	A'	1499	1398	14.05
7	A'	1424	1328	41.96
8	A'	1250	1165	134.58
9	A'	1012	944	18.23
10	A'	768	716	15.20
11	A'	716	668	38.44
12	A'	617	575	15.41
13	A'	449	419	2.58
14	A'	182	169	4.13
15	A"	3163	2950	3.57
16	A"	1506	1405	9.20
17	A"	1067	995	4.83
18	A"	765	713	32.63
19	A"	617	576	6.24
20	A"	262	245	1.51
21	A"	145	136	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.481	0.725	0.000
C2	0.000	0.500	0.000
O3	-0.806	1.388	0.000
C4	-0.420	-0.897	0.000
C5	-0.736	-2.051	0.000
H6	1.689	1.786	0.000
H7	1.921	0.254	0.874
H8	1.921	0.254	-0.874
H9	-1.031	-3.064	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.4983	2.3820	2.4986	3.5530	1.0812	1.0857	1.0857	4.5462
C2	1.4983		1.1995	1.4586	2.6554	2.1227	2.1246	2.1246	3.7106
O3	2.3820	1.1995		2.3173	3.4400	2.5270	3.0802	3.0802	4.4583
C4	2.4986	1.4586	2.3173		1.1971	3.4122	2.7506	2.7506	2.2522
C5	3.5530	2.6554	3.4400	1.1971		4.5392	3.6246	3.6246	1.0552
H6	1.0812	2.1227	2.5270	3.4122	4.5392		1.7787	1.7787	5.5607
H7	1.0857	2.1246	3.0802	2.7506	3.6246	1.7787		1.7482	4.5262
H8	1.0857	2.1246	3.0802	2.7506	3.6246	1.7787	1.7482		4.5262
H9	4.5462	3.7106	4.4583	2.2522	1.0552	5.5607	4.5262	4.5262

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.623	C1	C2	C4	115.344
C2	C1	H6	109.702	C2	C1	H7	109.581
C2	C1	H8	109.581	C2	C4	C5	178.614
O3	C2	C4	121.032	C4	C5	H9	179.153
H6	C1	H7	110.348	H6	C1	H8	110.348
H7	C1	H8	107.243

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

using model chemistry: MP3=FULL/cc-pVTZ

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=FULL/cc-pVTZ

States and conformations

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