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	hartrees
Energy at 0K	-229.356571
Energy at 298.15K	-229.359313
HF Energy	-228.634450
Nuclear repulsion energy	142.005725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3309	47.98
2	A'	3205	3046	6.01
3	A'	3082	2929	0.93
4	A'	2115	2010	53.05
5	A'	1745	1658	107.69
6	A'	1502	1427	19.38
7	A'	1425	1354	47.97
8	A'	1232	1171	136.35
9	A'	1007	957	23.24
10	A'	752	715	17.75
11	A'	638	606	48.22
12	A'	591	562	5.06
13	A'	443	421	1.73
14	A'	172	164	3.54
15	A"	3168	3010	4.51
16	A"	1505	1430	12.68
17	A"	1061	1009	4.62
18	A"	636	605	40.54
19	A"	594	565	0.25
20	A"	244	232	1.29
21	A"	133	127	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.732	0.000
C2	0.000	0.504	0.000
O3	-0.822	1.404	0.000
C4	-0.416	-0.901	0.000
C5	-0.736	-2.079	0.000
H6	1.695	1.803	0.000
H7	1.940	0.265	0.881
H8	1.940	0.265	-0.881
H9	-1.037	-3.102	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5089	2.4088	2.5110	3.5872	1.0901	1.0936	1.0936	4.5933
C2	1.5089		1.2184	1.4652	2.6860	2.1357	2.1440	2.1440	3.7524
O3	2.4088	1.2184		2.3401	3.4837	2.5484	3.1147	3.1147	4.5109
C4	2.5110	1.4652	2.3401		1.2210	3.4305	2.7719	2.7719	2.2873
C5	3.5872	2.6860	3.4837	1.2210		4.5809	3.6648	3.6648	1.0664
H6	1.0901	2.1357	2.5484	3.4305	4.5809		1.7900	1.7900	5.6150
H7	1.0936	2.1440	3.1147	2.7719	3.6648	1.7900		1.7616	4.5797
H8	1.0936	2.1440	3.1147	2.7719	3.6648	1.7900	1.7616		4.5797
H9	4.5933	3.7524	4.5109	2.2873	1.0664	5.6150	4.5797	4.5797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.710	C1	C2	C4	115.185
C2	C1	H6	109.462	C2	C1	H7	109.915
C2	C1	H8	109.915	C2	C4	C5	178.751
O3	C2	C4	121.105	C4	C5	H9	178.848
H6	C1	H7	110.110	H6	C1	H8	110.110
H7	C1	H8	107.303

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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