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	hartrees
Energy at 0K	-229.704801
Energy at 298.15K	-229.707527
HF Energy	-228.667813
Nuclear repulsion energy	142.538051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3460	3460
2	A'	3170	3170
3	A'	3051	3051
4	A'	2143	2143
5	A'	1754	1754
6	A'	1477	1477
7	A'	1401	1401
8	A'	1223	1223
9	A'	990	990
10	A'	748	748
11	A'	655	655
12	A'	590	590
13	A'	435	435
14	A'	165	165
15	A"	3123	3123
16	A"	1484	1484
17	A"	1044	1044
18	A"	702	702
19	A"	583	583
20	A"	221	221
21	A"	132	132

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.731	0.000
C2	0.000	0.502	0.000
O3	-0.817	1.398	0.000
C4	-0.419	-0.899	0.000
C5	-0.733	-2.069	0.000
H6	1.695	1.799	0.000
H7	1.932	0.260	0.879
H8	1.932	0.260	-0.879
H9	-1.035	-3.090	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5060	2.4000	2.5097	3.5745	1.0872	1.0917	1.0917	4.5790
C2	1.5060		1.2127	1.4623	2.6731	2.1343	2.1361	2.1361	3.7375
O3	2.4000	1.2127		2.3311	3.4676	2.5440	3.1023	3.1023	4.4925
C4	2.5097	1.4623	2.3311		1.2111	3.4277	2.7648	2.7648	2.2753
C5	3.5745	2.6731	3.4676	1.2111		4.5667	3.6466	3.6466	1.0644
H6	1.0872	2.1343	2.5440	3.4277	4.5667		1.7881	1.7881	5.5990
H7	1.0917	2.1361	3.1023	2.7648	3.6466	1.7881		1.7584	4.5600
H8	1.0917	2.1361	3.1023	2.7648	3.6466	1.7881	1.7584		4.5600
H9	4.5790	3.7375	4.4925	2.2753	1.0644	5.5990	4.5600	4.5600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.597	C1	C2	C4	115.437
C2	C1	H6	109.720	C2	C1	H7	109.599
C2	C1	H8	109.599	C2	C4	C5	178.354
O3	C2	C4	120.965	C4	C5	H9	178.545
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: QCISD(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: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

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