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	hartrees
Energy at 0K	-229.518063
Energy at 298.15K	-229.520744
HF Energy	-228.665043
Nuclear repulsion energy	142.564802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3500	3316	44.23
2	A'	3190	3022	8.49
3	A'	3075	2914	2.21
4	A'	2209	2093	48.68
5	A'	1799	1705	164.38
6	A'	1498	1420	12.93
7	A'	1431	1356	28.13
8	A'	1235	1171	134.65
9	A'	1010	957	25.87
10	A'	754	714	17.64
11	A'	670	635	44.23
12	A'	603	572	10.84
13	A'	448	425	1.47
14	A'	172	163	3.65
15	A"	3148	2983	7.09
16	A"	1493	1415	9.33
17	A"	1061	1005	2.95
18	A"	665	630	42.26
19	A"	568	538	0.44
20	A"	183	173	0.73
21	A"	124	118	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.721	0.000
C2	0.000	0.503	0.000
O3	-0.808	1.404	0.000
C4	-0.427	-0.900	0.000
C5	-0.743	-2.064	0.000
H6	1.705	1.788	0.000
H7	1.933	0.249	0.880
H8	1.933	0.249	-0.880
H9	-1.046	-3.082	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5088	2.4000	2.5132	3.5716	1.0875	1.0913	1.0913	4.5733
C2	1.5088		1.2104	1.4667	2.6722	2.1352	2.1389	2.1389	3.7349
O3	2.4000	1.2104		2.3357	3.4687	2.5422	3.1016	3.1016	4.4930
C4	2.5132	1.4667	2.3357		1.2058	3.4311	2.7686	2.7686	2.2683
C5	3.5716	2.6722	3.4687	1.2058		4.5639	3.6448	3.6448	1.0627
H6	1.0875	2.1352	2.5422	3.4311	4.5639		1.7871	1.7871	5.5937
H7	1.0913	2.1389	3.1016	2.7686	3.6448	1.7871		1.7602	4.5550
H8	1.0913	2.1389	3.1016	2.7686	3.6448	1.7871	1.7602		4.5550
H9	4.5733	3.7349	4.4930	2.2683	1.0627	5.5937	4.5550	4.5550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.548	C1	C2	C4	115.255
C2	C1	H6	109.582	C2	C1	H7	109.648
C2	C1	H8	109.648	C2	C4	C5	178.252
O3	C2	C4	121.198	C4	C5	H9	178.612
H6	C1	H7	110.218	H6	C1	H8	110.218
H7	C1	H8	107.499

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

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP

States and conformations

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