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	hartrees
Energy at 0K	-225.994315
Energy at 298.15K	-225.996846
HF Energy	-225.663396
Nuclear repulsion energy	138.177996

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3310	90.92
2	A'	3561	3166	0.27
3	A'	3370	2995	0.17
4	A'	2225	1978	57.47
5	A'	1729	1536	2.74
6	A'	1685	1498	13.15
7	A'	1579	1404	0.83
8	A'	1264	1123	111.02
9	A'	1080	960	16.16
10	A'	760	675	11.09
11	A'	755	671	14.68
12	A'	604	537	7.41
13	A'	422	375	1.10
14	A'	170	151	0.84
15	A"	3549	3155	0.09
16	A"	1704	1515	2.72
17	A"	1136	1010	2.93
18	A"	745	662	12.23
19	A"	592	526	1.12
20	A"	249	221	0.29
21	A"	136	121	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	1.474	0.000
C4	-0.440	-0.936	0.000
C5	-0.793	-2.109	0.000
H6	1.793	1.790	0.000
H7	1.995	0.240	0.895
H8	1.995	0.240	-0.895
H9	-1.104	-3.145	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5659	2.4968	2.5863	3.6692	1.1034	1.1040	1.1040	4.6838
C2	1.5659		1.2673	1.5131	2.7381	2.2012	2.2032	2.2032	3.8197
O3	2.4968	1.2673		2.4405	3.5831	2.6361	3.2051	3.2051	4.6273
C4	2.5863	1.5131	2.4405		1.2250	3.5230	2.8483	2.8483	2.3066
C5	3.6692	2.7381	3.5831	1.2250		4.6778	3.7539	3.7539	1.0816
H6	1.1034	2.2012	2.6361	3.5230	4.6778		1.8004	1.8004	5.7216
H7	1.1040	2.2032	3.2051	2.8483	3.7539	1.8004		1.7897	4.6759
H8	1.1040	2.2032	3.2051	2.8483	3.7539	1.8004	1.7897		4.6759
H9	4.6838	3.8197	4.6273	2.3066	1.0816	5.7216	4.6759	4.6759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.240	C1	C2	C4	114.264
C2	C1	H6	109.892	C2	C1	H7	110.008
C2	C1	H8	110.008	C2	C4	C5	179.840
O3	C2	C4	122.495	C4	C5	H9	179.970
H6	C1	H7	109.300	H6	C1	H8	109.300
H7	C1	H8	108.305

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

using model chemistry: MP2=FULL/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=FULL/STO-3G

States and conformations

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