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	hartrees
Energy at 0K	-225.992533
Energy at 298.15K	-225.995063
HF Energy	-225.663337
Nuclear repulsion energy	138.161762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3247	90.98
2	A'	3561	3105	0.27
3	A'	3369	2937	0.17
4	A'	2224	1939	57.50
5	A'	1728	1507	2.73
6	A'	1685	1469	13.20
7	A'	1579	1377	0.81
8	A'	1263	1102	111.04
9	A'	1080	942	16.25
10	A'	760	662	11.07
11	A'	755	658	14.76
12	A'	604	527	7.41
13	A'	422	368	1.10
14	A'	170	148	0.84
15	A"	3548	3094	0.09
16	A"	1704	1486	2.71
17	A"	1136	991	2.92
18	A"	745	649	12.24
19	A"	592	516	1.12
20	A"	249	217	0.29
21	A"	136	119	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.553	0.712	0.000
C2	0.000	0.512	0.000
O3	-0.825	1.475	0.000
C4	-0.440	-0.936	0.000
C5	-0.793	-2.109	0.000
H6	1.793	1.789	0.000
H7	1.995	0.240	0.895
H8	1.995	0.240	-0.895
H9	-1.105	-3.145	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5663	2.4971	2.5867	3.6697	1.1034	1.1041	1.1041	4.6843
C2	1.5663		1.2673	1.5134	2.7384	2.2015	2.2034	2.2034	3.8201
O3	2.4971	1.2673		2.4408	3.5835	2.6365	3.2054	3.2054	4.6278
C4	2.5867	1.5134	2.4408		1.2250	3.5235	2.8486	2.8486	2.3067
C5	3.6697	2.7384	3.5835	1.2250		4.6783	3.7542	3.7542	1.0817
H6	1.1034	2.2015	2.6365	3.5235	4.6783		1.8006	1.8006	5.7221
H7	1.1041	2.2034	3.2054	2.8486	3.7542	1.8006		1.7899	4.6762
H8	1.1041	2.2034	3.2054	2.8486	3.7542	1.8006	1.7899		4.6762
H9	4.6843	3.8201	4.6278	2.3067	1.0817	5.7221	4.6762	4.6762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.245	C1	C2	C4	114.257
C2	C1	H6	109.887	C2	C1	H7	110.003
C2	C1	H8	110.003	C2	C4	C5	179.836
O3	C2	C4	122.498	C4	C5	H9	179.971
H6	C1	H7	109.305	H6	C1	H8	109.305
H7	C1	H8	108.311

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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