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	hartrees
Energy at 0K	-229.602116
Energy at 298.15K	-229.604969
HF Energy	-228.670119
Nuclear repulsion energy	143.013476

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3324	55.22
2	A'	3210	3048	3.98
3	A'	3096	2940	0.49
4	A'	2139	2030	48.37
5	A'	1745	1657	115.81
6	A'	1486	1411	16.71
7	A'	1400	1329	44.29
8	A'	1232	1170	130.74
9	A'	996	945	20.23
10	A'	759	721	15.24
11	A'	680	645	37.36
12	A'	597	567	11.05
13	A'	439	417	2.24
14	A'	172	163	4.05
15	A"	3168	3007	2.08
16	A"	1496	1420	9.83
17	A"	1048	995	4.13
18	A"	708	672	33.19
19	A"	606	575	4.22
20	A"	253	240	1.44
21	A"	145	137	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.478	0.732	0.000
C2	0.000	0.499	0.000
O3	-0.823	1.393	0.000
C4	-0.405	-0.895	0.000
C5	-0.726	-2.064	0.000
H6	1.683	1.794	0.000
H7	1.918	0.261	0.874
H8	1.918	0.261	-0.874
H9	-1.020	-3.080	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.4961	2.3936	2.4885	3.5601	1.0821	1.0863	1.0863	4.5569
C2	1.4961		1.2150	1.4517	2.6637	2.1241	2.1216	2.1216	3.7208
O3	2.3936	1.2150		2.3259	3.4582	2.5380	3.0917	3.0917	4.4767
C4	2.4885	1.4517	2.3259		1.2121	3.4051	2.7385	2.7385	2.2692
C5	3.5601	2.6637	3.4582	1.2121		4.5488	3.6282	3.6282	1.0571
H6	1.0821	2.1241	2.5380	3.4051	4.5488		1.7805	1.7805	5.5733
H7	1.0863	2.1216	3.0917	2.7385	3.6282	1.7805		1.7485	4.5341
H8	1.0863	2.1216	3.0917	2.7385	3.6282	1.7805	1.7485		4.5341
H9	4.5569	3.7208	4.4767	2.2692	1.0571	5.5733	4.5341	4.5341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.658	C1	C2	C4	115.161
C2	C1	H6	109.914	C2	C1	H7	109.458
C2	C1	H8	109.458	C2	C4	C5	179.162
O3	C2	C4	121.180	C4	C5	H9	179.213
H6	C1	H7	110.391	H6	C1	H8	110.391
H7	C1	H8	107.181

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

using model chemistry: MP2=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: MP2=FULL/cc-pVTZ

States and conformations

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