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	hartrees
Energy at 0K	-229.322625
Energy at 298.15K	-229.325230
HF Energy	-228.583655
Nuclear repulsion energy	141.511385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3465	3324
2	A'	3175	3046
3	A'	3058	2934
4	A'	2159	2071
5	A'	1761	1689
6	A'	1511	1450
7	A'	1432	1373
8	A'	1241	1190
9	A'	1009	968
10	A'	750	720
11	A'	598	574
12	A'	557	534
13	A'	437	419
14	A'	168	161
15	A"	3131	3004
16	A"	1510	1449
17	A"	1064	1021
18	A"	615	590
19	A"	563	540
20	A"	224	215
21	A"	133	128

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.761	0.000
C2	0.000	0.500	0.000
O3	-0.842	1.392	0.000
C4	-0.402	-0.913	0.000
C5	-0.723	-2.091	0.000
H6	1.666	1.842	0.000
H7	1.951	0.303	0.886
H8	1.951	0.303	-0.886
H9	-1.023	-3.120	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5130	2.4160	2.5270	3.6101	1.0947	1.0986	1.0986	4.6235
C2	1.5130		1.2267	1.4691	2.6899	2.1390	2.1514	2.1514	3.7612
O3	2.4160	1.2267		2.3466	3.4852	2.5478	3.1257	3.1257	4.5152
C4	2.5270	1.4691	2.3466		1.2208	3.4448	2.7929	2.7929	2.2921
C5	3.6101	2.6899	3.4852	1.2208		4.6013	3.6962	3.6962	1.0714
H6	1.0947	2.1390	2.5478	3.4448	4.6013		1.7984	1.7984	5.6430
H7	1.0986	2.1514	3.1257	2.7929	3.6962	1.7984		1.7717	4.6195
H8	1.0986	2.1514	3.1257	2.7929	3.6962	1.7984	1.7717		4.6195
H9	4.6235	3.7612	4.5152	2.2921	1.0714	5.6430	4.6195	4.6195

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.394	C1	C2	C4	115.848
C2	C1	H6	109.178	C2	C1	H7	109.920
C2	C1	H8	109.920	C2	C4	C5	179.305
O3	C2	C4	120.758	C4	C5	H9	178.925
H6	C1	H7	110.164	H6	C1	H8	110.164
H7	C1	H8	107.478

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

using model chemistry: QCISD(T)/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: QCISD(T)/6-31G*

States and conformations

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