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	hartrees
Energy at 0K	-229.180408
Energy at 298.15K	-229.183367
HF Energy	-228.588171
Nuclear repulsion energy	142.946063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3589	3323	43.38
2	A'	3283	3040	6.74
3	A'	3165	2931	1.29
4	A'	2321	2149	62.81
5	A'	1910	1768	184.04
6	A'	1559	1443	14.25
7	A'	1492	1382	36.77
8	A'	1291	1195	151.76
9	A'	1053	975	19.92
10	A'	783	725	17.32
11	A'	707	654	46.38
12	A'	632	585	16.86
13	A'	460	426	2.93
14	A'	191	177	3.80
15	A"	3238	2998	5.84
16	A"	1561	1445	9.82
17	A"	1112	1030	6.30
18	A"	744	689	39.31
19	A"	632	585	5.52
20	A"	263	244	0.70
21	A"	136	126	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	0.738	0.000
C2	0.000	0.499	0.000
O3	-0.816	1.388	0.000
C4	-0.416	-0.905	0.000
C5	-0.734	-2.062	0.000
H6	1.677	1.807	0.000
H7	1.936	0.277	0.879
H8	1.936	0.277	-0.879
H9	-1.030	-3.082	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5044	2.3915	2.5128	3.5726	1.0857	1.0897	1.0897	4.5739
C2	1.5044		1.2065	1.4646	2.6640	2.1266	2.1373	2.1373	3.7267
O3	2.3915	1.2065		2.3274	3.4502	2.5285	3.0950	3.0950	4.4751
C4	2.5128	1.4646	2.3274		1.1995	3.4256	2.7745	2.7745	2.2622
C5	3.5726	2.6640	3.4502	1.1995		4.5583	3.6561	3.6561	1.0627
H6	1.0857	2.1266	2.5285	3.4256	4.5583		1.7831	1.7831	5.5884
H7	1.0897	2.1373	3.0950	2.7745	3.6561	1.7831		1.7572	4.5660
H8	1.0897	2.1373	3.0950	2.7745	3.6561	1.7831	1.7572		4.5660
H9	4.5739	3.7267	4.4751	2.2622	1.0627	5.5884	4.5660	4.5660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.447	C1	C2	C4	115.627
C2	C1	H6	109.313	C2	C1	H7	109.924
C2	C1	H8	109.924	C2	C4	C5	178.891
O3	C2	C4	120.926	C4	C5	H9	179.236
H6	C1	H7	110.098	H6	C1	H8	110.098
H7	C1	H8	107.464

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

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

States and conformations

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