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	hartrees
Energy at 0K	-229.327625
Energy at 298.15K	-229.330381
HF Energy	-228.592423
Nuclear repulsion energy	141.908549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3313	39.81
2	A'	3235	3046	8.51
3	A'	3114	2931	2.32
4	A'	2205	2075	57.86
5	A'	1799	1693	140.53
6	A'	1526	1437	12.30
7	A'	1448	1363	26.08
8	A'	1252	1179	141.07
9	A'	1019	959	23.38
10	A'	758	713	17.24
11	A'	629	592	48.65
12	A'	596	561	5.47
13	A'	442	416	2.57
14	A'	175	165	3.14
15	A"	3193	3005	7.86
16	A"	1529	1439	7.31
17	A"	1074	1011	3.99
18	A"	664	625	38.16
19	A"	595	561	1.12
20	A"	239	225	0.45
21	A"	133	125	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.751	0.000
C2	0.000	0.501	0.000
O3	-0.832	1.395	0.000
C4	-0.409	-0.911	0.000
C5	-0.728	-2.084	0.000
H6	1.675	1.822	0.000
H7	1.942	0.291	0.880
H8	1.942	0.291	-0.880
H9	-1.024	-3.106	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5112	2.4100	2.5239	3.5997	1.0872	1.0911	1.0911	4.6046
C2	1.5112		1.2216	1.4700	2.6850	2.1340	2.1424	2.1424	3.7495
O3	2.4100	1.2216		2.3451	3.4805	2.5434	3.1126	3.1126	4.5056
C4	2.5239	1.4700	2.3451		1.2151	3.4376	2.7833	2.7833	2.2796
C5	3.5997	2.6850	3.4805	1.2151		4.5864	3.6802	3.6802	1.0645
H6	1.0872	2.1340	2.5434	3.4376	4.5864		1.7863	1.7863	5.6196
H7	1.0911	2.1424	3.1126	2.7833	3.6802	1.7863		1.7607	4.5951
H8	1.0911	2.1424	3.1126	2.7833	3.6802	1.7863	1.7607		4.5951
H9	4.6046	3.7495	4.5056	2.2796	1.0645	5.6196	4.5951	4.5951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.386	C1	C2	C4	115.681
C2	C1	H6	109.334	C2	C1	H7	109.773
C2	C1	H8	109.773	C2	C4	C5	179.095
O3	C2	C4	120.933	C4	C5	H9	179.086
H6	C1	H7	110.180	H6	C1	H8	110.180
H7	C1	H8	107.582

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

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

States and conformations

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