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	hartrees
Energy at 0K	-229.339970
Energy at 298.15K	-229.342737
HF Energy	-228.603337
Nuclear repulsion energy	141.179805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3470	3329	45.46
2	A'	3190	3060	7.49
3	A'	3069	2944	2.27
4	A'	2173	2085	53.83
5	A'	1800	1727	154.48
6	A'	1463	1403	12.68
7	A'	1398	1342	33.26
8	A'	1224	1174	140.70
9	A'	994	954	21.21
10	A'	748	718	20.06
11	A'	648	622	38.83
12	A'	586	563	7.74
13	A'	435	417	2.04
14	A'	170	163	3.22
15	A"	3152	3024	5.96
16	A"	1472	1412	8.14
17	A"	1046	1003	4.70
18	A"	699	671	27.38
19	A"	592	568	3.80
20	A"	241	231	1.53
21	A"	137	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.501	0.741	0.000
C2	0.000	0.512	0.000
O3	-0.823	1.409	0.000
C4	-0.418	-0.911	0.000
C5	-0.744	-2.092	0.000
H6	1.710	1.822	0.000
H7	1.948	0.265	0.891
H8	1.948	0.265	-0.891
H9	-1.048	-3.127	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5179	2.4176	2.5319	3.6149	1.1011	1.1049	1.1049	4.6321
C2	1.5179		1.2169	1.4832	2.7088	2.1542	2.1566	2.1566	3.7871
O3	2.4176	1.2169		2.3542	3.5015	2.5669	3.1276	3.1276	4.5411
C4	2.5319	1.4832	2.3542		1.2257	3.4640	2.7888	2.7888	2.3040
C5	3.6149	2.7088	3.5015	1.2257		4.6203	3.6880	3.6880	1.0784
H6	1.1011	2.1542	2.5669	3.4640	4.6203		1.8096	1.8096	5.6657
H7	1.1049	2.1566	3.1276	2.7888	3.6880	1.8096		1.7817	4.6126
H8	1.1049	2.1566	3.1276	2.7888	3.6880	1.8096	1.7817		4.6126
H9	4.6321	3.7871	4.5411	2.3040	1.0784	5.6657	4.6126	4.6126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.895	C1	C2	C4	115.056
C2	C1	H6	109.649	C2	C1	H7	109.615
C2	C1	H8	109.615	C2	C4	C5	179.046
O3	C2	C4	121.049	C4	C5	H9	179.106
H6	C1	H7	110.232	H6	C1	H8	110.232
H7	C1	H8	107.467

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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