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	hartrees
Energy at 0K	-229.807282
Energy at 298.15K
HF Energy	-229.525814
Nuclear repulsion energy	142.710556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3517	53.36
2	A'	3192	3192	5.90
3	A'	3075	3075	0.77
4	A'	2179	2179	59.61
5	A'	1764	1764	145.15
6	A'	1480	1480	14.40
7	A'	1400	1400	30.38
8	A'	1221	1221	138.75
9	A'	990	990	28.55
10	A'	750	750	13.36
11	A'	642	642	42.99
12	A'	599	599	7.10
13	A'	436	436	2.97
14	A'	174	174	3.56
15	A"	3148	3148	3.45
16	A"	1490	1490	7.65
17	A"	1054	1054	5.72
18	A"	695	695	32.60
19	A"	605	605	2.40
20	A"	240	240	0.82
21	A"	132	132	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.718	0.000
C2	0.000	0.499	0.000
O3	-0.810	1.401	0.000
C4	-0.418	-0.895	0.000
C5	-0.750	-2.057	0.000
H6	1.707	1.785	0.000
H7	1.937	0.245	0.879
H8	1.937	0.245	-0.879
H9	-1.058	-3.072	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5094	2.4021	2.5011	3.5678	1.0883	1.0924	1.0924	4.5690
C2	1.5094		1.2124	1.4550	2.6628	2.1375	2.1421	2.1421	3.7241
O3	2.4021	1.2124		2.3293	3.4581	2.5457	3.1070	3.1070	4.4800
C4	2.5011	1.4550	2.3293		1.2079	3.4204	2.7599	2.7599	2.2692
C5	3.5678	2.6628	3.4581	1.2079		4.5600	3.6449	3.6449	1.0614
H6	1.0883	2.1375	2.5457	3.4204	4.5600		1.7885	1.7885	5.5892
H7	1.0924	2.1421	3.1070	2.7599	3.6449	1.7885		1.7577	4.5545
H8	1.0924	2.1421	3.1070	2.7599	3.6449	1.7885	1.7577		4.5545
H9	4.5690	3.7241	4.4800	2.2692	1.0614	5.5892	4.5545	4.5545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.534	C1	C2	C4	115.059
C2	C1	H6	109.679	C2	C1	H7	109.801
C2	C1	H8	109.801	C2	C4	C5	179.238
O3	C2	C4	121.407	C4	C5	H9	179.032
H6	C1	H7	110.199	H6	C1	H8	110.199
H7	C1	H8	107.128

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

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