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	hartrees
Energy at 0K	-229.408317
Energy at 298.15K	-229.410797
HF Energy	-228.612630
Nuclear repulsion energy	140.769075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3436	3307
2	A'	3152	3034
3	A'	3028	2914
4	A'	2116	2037
5	A'	1711	1647
6	A'	1445	1391
7	A'	1373	1322
8	A'	1209	1164
9	A'	978	941
10	A'	738	711
11	A'	596	574
12	A'	551	530
13	A'	422	407
14	A'	145	139
15	A"	3105	2988
16	A"	1454	1399
17	A"	1022	984
18	A"	616	593
19	A"	542	522
20	A"	174	167
21	A"	132	127

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.735	0.000
C2	0.000	0.510	0.000
O3	-0.822	1.422	0.000
C4	-0.435	-0.905	0.000
C5	-0.733	-2.101	0.000
H6	1.712	1.816	0.000
H7	1.947	0.255	0.891
H8	1.947	0.255	-0.891
H9	-1.042	-3.134	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5199	2.4250	2.5383	3.6113	1.1010	1.1056	1.1056	4.6310
C2	1.5199		1.2281	1.4799	2.7119	2.1534	2.1565	2.1565	3.7901
O3	2.4250	1.2281		2.3588	3.5243	2.5650	3.1348	3.1348	4.5614
C4	2.5383	1.4799	2.3588		1.2330	3.4655	2.7946	2.7946	2.3107
C5	3.6113	2.7119	3.5243	1.2330		4.6174	3.6775	3.6775	1.0783
H6	1.1010	2.1534	2.5650	3.4655	4.6174		1.8131	1.8131	5.6646
H7	1.1056	2.1565	3.1348	2.7946	3.6775	1.8131		1.7830	4.6056
H8	1.1056	2.1565	3.1348	2.7946	3.6775	1.8131	1.7830		4.6056
H9	4.6310	3.7901	4.5614	2.3107	1.0783	5.6646	4.6056	4.6056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.530	C1	C2	C4	115.585
C2	C1	H6	109.453	C2	C1	H7	109.431
C2	C1	H8	109.431	C2	C4	C5	176.914
O3	C2	C4	120.885	C4	C5	H9	177.314
H6	C1	H7	110.505	H6	C1	H8	110.505
H7	C1	H8	107.483

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

using model chemistry: CCSD(T)/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(T)/aug-cc-pVDZ

States and conformations

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