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	hartrees
Energy at 0K	-229.343239
Energy at 298.15K	-229.345893
HF Energy	-228.584152
Nuclear repulsion energy	141.686454

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3468	3366
2	A'	3178	3084
3	A'	3061	2971
4	A'	2168	2104
5	A'	1768	1716
6	A'	1512	1467
7	A'	1434	1392
8	A'	1244	1207
9	A'	1011	982
10	A'	753	731
11	A'	602	585
12	A'	568	551
13	A'	439	426
14	A'	171	166
15	A"	3133	3041
16	A"	1511	1467
17	A"	1067	1036
18	A"	621	603
19	A"	576	560
20	A"	235	228
21	A"	135	131

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.761	0.000
C2	0.000	0.499	0.000
O3	-0.842	1.389	0.000
C4	-0.400	-0.913	0.000
C5	-0.723	-2.088	0.000
H6	1.663	1.841	0.000
H7	1.949	0.304	0.885
H8	1.949	0.304	-0.885
H9	-1.019	-3.117	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5109	2.4127	2.5232	3.6064	1.0942	1.0982	1.0982	4.6183
C2	1.5109		1.2253	1.4669	2.6858	2.1376	2.1495	2.1495	3.7568
O3	2.4127	1.2253		2.3437	3.4792	2.5454	3.1225	3.1225	4.5098
C4	2.5232	1.4669	2.3437		1.2189	3.4412	2.7893	2.7893	2.2899
C5	3.6064	2.6858	3.4792	1.2189		4.5971	3.6934	3.6934	1.0710
H6	1.0942	2.1376	2.5454	3.4412	4.5971		1.7974	1.7974	5.6377
H7	1.0982	2.1495	3.1225	2.7893	3.6934	1.7974		1.7708	4.6146
H8	1.0982	2.1495	3.1225	2.7893	3.6934	1.7974	1.7708		4.6146
H9	4.6183	3.7568	4.5098	2.2899	1.0710	5.6377	4.6146	4.6146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.376	C1	C2	C4	115.837
C2	C1	H6	109.232	C2	C1	H7	109.932
C2	C1	H8	109.932	C2	C4	C5	179.525
O3	C2	C4	120.786	C4	C5	H9	179.275
H6	C1	H7	110.137	H6	C1	H8	110.137
H7	C1	H8	107.455

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

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/6-31G*

States and conformations

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