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	hartrees
Energy at 0K	-229.397656
Energy at 298.15K	-229.400667
HF Energy	-228.671123
Nuclear repulsion energy	143.829589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3292	53.55
2	A'	3271	3015	6.58
3	A'	3154	2908	0.70
4	A'	2304	2123	54.02
5	A'	1908	1759	232.20
6	A'	1537	1417	15.37
7	A'	1471	1356	35.34
8	A'	1276	1176	143.77
9	A'	1039	957	22.88
10	A'	778	717	18.42
11	A'	760	701	40.08
12	A'	632	582	16.62
13	A'	459	423	2.77
14	A'	187	173	5.03
15	A"	3227	2974	3.95
16	A"	1545	1424	9.39
17	A"	1102	1016	5.99
18	A"	809	745	33.13
19	A"	625	576	8.30
20	A"	250	231	1.52
21	A"	139	128	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.720	0.000
C2	0.000	0.502	0.000
O3	-0.799	1.387	0.000
C4	-0.425	-0.897	0.000
C5	-0.742	-2.044	0.000
H6	1.695	1.778	0.000
H7	1.920	0.250	0.873
H8	1.920	0.250	-0.873
H9	-1.038	-3.059	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.4995	2.3779	2.5017	3.5489	1.0792	1.0835	1.0835	4.5428
C2	1.4995		1.1925	1.4619	2.6520	2.1219	2.1239	2.1239	3.7087
O3	2.3779	1.1925		2.3143	3.4318	2.5244	3.0736	3.0736	4.4523
C4	2.5017	1.4619	2.3143		1.1903	3.4136	2.7525	2.7525	2.2469
C5	3.5489	2.6520	3.4318	1.1903		4.5334	3.6206	3.6206	1.0568
H6	1.0792	2.1219	2.5244	3.4136	4.5334		1.7748	1.7748	5.5557
H7	1.0835	2.1239	3.0736	2.7525	3.6206	1.7748		1.7464	4.5227
H8	1.0835	2.1239	3.0736	2.7525	3.6206	1.7748	1.7464		4.5227
H9	4.5428	3.7087	4.4523	2.2469	1.0568	5.5557	4.5227	4.5227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.693	C1	C2	C4	115.287
C2	C1	H6	109.665	C2	C1	H7	109.573
C2	C1	H8	109.573	C2	C4	C5	178.513
O3	C2	C4	121.020	C4	C5	H9	179.172
H6	C1	H7	110.299	H6	C1	H8	110.299
H7	C1	H8	107.397

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

using model chemistry: CISD/6-311+G(3df,2p)

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: CISD/6-311+G(3df,2p)

States and conformations

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