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	hartrees
Energy at 0K	-229.703517
Energy at 298.15K	-229.706251
HF Energy	-228.667947
Nuclear repulsion energy	142.579284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3461	3461
2	A'	3171	3171
3	A'	3052	3052
4	A'	2148	2148
5	A'	1759	1759
6	A'	1478	1478
7	A'	1402	1402
8	A'	1224	1224
9	A'	991	991
10	A'	749	749
11	A'	657	657
12	A'	591	591
13	A'	436	436
14	A'	165	165
15	A"	3124	3124
16	A"	1485	1485
17	A"	1045	1045
18	A"	703	703
19	A"	583	583
20	A"	222	222
21	A"	133	133

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.729	0.000
C2	0.000	0.502	0.000
O3	-0.815	1.399	0.000
C4	-0.421	-0.898	0.000
C5	-0.734	-2.068	0.000
H6	1.696	1.796	0.000
H7	1.931	0.257	0.879
H8	1.931	0.257	-0.879
H9	-1.035	-3.089	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5058	2.3992	2.5092	3.5725	1.0871	1.0916	1.0916	4.5766
C2	1.5058		1.2121	1.4621	2.6724	2.1338	2.1359	2.1359	3.7367
O3	2.3992	1.2121		2.3305	3.4673	2.5430	3.1015	3.1015	4.4925
C4	2.5092	1.4621	2.3305		1.2106	3.4271	2.7643	2.7643	2.2747
C5	3.5725	2.6724	3.4673	1.2106		4.5648	3.6444	3.6444	1.0643
H6	1.0871	2.1338	2.5430	3.4271	4.5648		1.7880	1.7880	5.5968
H7	1.0916	2.1359	3.1015	2.7643	3.6444	1.7880		1.7582	4.5571
H8	1.0916	2.1359	3.1015	2.7643	3.6444	1.7880	1.7582		4.5571
H9	4.5766	3.7367	4.4925	2.2747	1.0643	5.5968	4.5571	4.5571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.591	C1	C2	C4	115.430
C2	C1	H6	109.709	C2	C1	H7	109.605
C2	C1	H8	109.605	C2	C4	C5	178.236
O3	C2	C4	120.979	C4	C5	H9	178.529
H6	C1	H7	110.301	H6	C1	H8	110.301
H7	C1	H8	107.284

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

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/6-311+G(3df,2p)

States and conformations

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