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	hartrees
Energy at 0K	-229.387896
Energy at 298.15K	-229.390521
HF Energy	-228.615166
Nuclear repulsion energy	141.346473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3468	43.94
2	A'	3177	3177	7.96
3	A'	3054	3054	1.68
4	A'	2178	2178	48.81
5	A'	1773	1773	175.07
6	A'	1461	1461	13.47
7	A'	1394	1394	32.35
8	A'	1229	1229	128.02
9	A'	994	994	18.35
10	A'	751	751	18.34
11	A'	629	629	46.59
12	A'	579	579	5.14
13	A'	432	432	2.32
14	A'	156	156	4.06
15	A"	3131	3131	5.77
16	A"	1469	1469	7.73
17	A"	1039	1039	3.99
18	A"	655	655	38.58
19	A"	566	566	0.52
20	A"	189	189	0.72
21	A"	136	136	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	0.734	0.000
C2	0.000	0.509	0.000
O3	-0.817	1.414	0.000
C4	-0.433	-0.904	0.000
C5	-0.735	-2.091	0.000
H6	1.707	1.812	0.000
H7	1.942	0.256	0.889
H8	1.942	0.256	-0.889
H9	-1.039	-3.122	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5154	2.4137	2.5324	3.6012	1.0983	1.1027	1.1027	4.6164
C2	1.5154		1.2198	1.4779	2.7015	2.1476	2.1511	2.1511	3.7769
O3	2.4137	1.2198		2.3506	3.5062	2.5550	3.1220	3.1220	4.5422
C4	2.5324	1.4779	2.3506		1.2244	3.4578	2.7887	2.7887	2.2994
C5	3.6012	2.7015	3.5062	1.2244		4.6040	3.6697	3.6697	1.0754
H6	1.0983	2.1476	2.5550	3.4578	4.6040		1.8078	1.8078	5.6472
H7	1.1027	2.1511	3.1220	2.7887	3.6697	1.8078		1.7786	4.5927
H8	1.1027	2.1511	3.1220	2.7887	3.6697	1.8078	1.7786		4.5927
H9	4.6164	3.7769	4.5422	2.2994	1.0754	5.6472	4.5927	4.5927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.514	C1	C2	C4	115.559
C2	C1	H6	109.465	C2	C1	H7	109.481
C2	C1	H8	109.481	C2	C4	C5	177.293
O3	C2	C4	120.927	C4	C5	H9	177.884
H6	C1	H7	110.441	H6	C1	H8	110.441
H7	C1	H8	107.501

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

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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