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	hartrees
Energy at 0K	-229.316845
Energy at 298.15K	-229.319656
HF Energy	-228.593419
Nuclear repulsion energy	142.179939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3531	3311	42.18
2	A'	3248	3045	7.74
3	A'	3125	2930	2.01
4	A'	2241	2101	49.04
5	A'	1848	1733	124.03
6	A'	1531	1435	11.03
7	A'	1454	1363	28.06
8	A'	1260	1181	139.00
9	A'	1028	963	19.50
10	A'	765	717	16.07
11	A'	654	614	43.96
12	A'	606	568	10.34
13	A'	445	418	2.37
14	A'	177	166	3.12
15	A"	3205	3005	7.26
16	A"	1532	1436	7.57
17	A"	1080	1013	3.71
18	A"	668	626	40.71
19	A"	603	565	1.02
20	A"	247	232	0.35
21	A"	138	129	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.746	0.000
C2	0.000	0.501	0.000
O3	-0.825	1.395	0.000
C4	-0.414	-0.909	0.000
C5	-0.732	-2.078	0.000
H6	1.678	1.817	0.000
H7	1.940	0.286	0.880
H8	1.940	0.286	-0.880
H9	-1.025	-3.101	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5097	2.4035	2.5229	3.5935	1.0866	1.0904	1.0904	4.5964
C2	1.5097		1.2163	1.4697	2.6809	2.1326	2.1409	2.1409	3.7448
O3	2.4035	1.2163		2.3405	3.4743	2.5384	3.1061	3.1061	4.5002
C4	2.5229	1.4697	2.3405		1.2114	3.4362	2.7825	2.7825	2.2753
C5	3.5935	2.6809	3.4743	1.2114		4.5802	3.6742	3.6742	1.0639
H6	1.0866	2.1326	2.5384	3.4362	4.5802		1.7850	1.7850	5.6116
H7	1.0904	2.1409	3.1061	2.7825	3.6742	1.7850		1.7594	4.5864
H8	1.0904	2.1409	3.1061	2.7825	3.6742	1.7850	1.7594		4.5864
H9	4.5964	3.7448	4.5002	2.2753	1.0639	5.6116	4.5864	4.5864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.331	C1	C2	C4	115.721
C2	C1	H6	109.366	C2	C1	H7	109.800
C2	C1	H8	109.800	C2	C4	C5	178.852
O3	C2	C4	120.948	C4	C5	H9	179.197
H6	C1	H7	110.150	H6	C1	H8	110.150
H7	C1	H8	107.555

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

using model chemistry: CCD/6-31G**

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: CCD/6-31G**

States and conformations

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