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	hartrees
Energy at 0K	-229.719589
Energy at 298.15K	-229.722319
HF Energy	-229.719589
Nuclear repulsion energy	142.611816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3334	44.25
2	A'	3200	3044	5.62
3	A'	3077	2926	0.66
4	A'	2232	2123	57.90
5	A'	1818	1729	176.73
6	A'	1485	1413	16.54
7	A'	1409	1340	45.22
8	A'	1234	1173	153.05
9	A'	994	946	21.46
10	A'	761	724	12.58
11	A'	645	613	50.65
12	A'	606	576	8.87
13	A'	438	416	2.92
14	A'	174	166	3.81
15	A"	3150	2996	3.69
16	A"	1491	1418	10.94
17	A"	1053	1002	7.39
18	A"	703	669	37.31
19	A"	601	571	2.08
20	A"	243	231	0.90
21	A"	113	108	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.732	0.000
C2	0.000	0.497	0.000
O3	-0.819	1.393	0.000
C4	-0.413	-0.899	0.000
C5	-0.738	-2.063	0.000
H6	1.688	1.805	0.000
H7	1.943	0.265	0.881
H8	1.943	0.265	-0.881
H9	-1.045	-3.086	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5061	2.3990	2.5049	3.5735	1.0915	1.0960	1.0960	4.5820
C2	1.5061		1.2135	1.4564	2.6649	2.1354	2.1457	2.1457	3.7329
O3	2.3990	1.2135		2.3282	3.4575	2.5401	3.1101	3.1101	4.4853
C4	2.5049	1.4564	2.3282		1.2086	3.4247	2.7716	2.7716	2.2765
C5	3.5735	2.6649	3.4575	1.2086		4.5664	3.6587	3.6587	1.0680
H6	1.0915	2.1354	2.5401	3.4247	4.5664		1.7923	1.7923	5.6032
H7	1.0960	2.1457	3.1101	2.7716	3.6587	1.7923		1.7618	4.5755
H8	1.0960	2.1457	3.1101	2.7716	3.6587	1.7923	1.7618		4.5755
H9	4.5820	3.7329	4.4853	2.2765	1.0680	5.6032	4.5755	4.5755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.442	C1	C2	C4	115.446
C2	C1	H6	109.548	C2	C1	H7	110.103
C2	C1	H8	110.103	C2	C4	C5	179.141
O3	C2	C4	121.112	C4	C5	H9	178.933
H6	C1	H7	110.037	H6	C1	H8	110.037
H7	C1	H8	106.982

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.601
2	C	0.348
3	O	-0.404
4	C	0.268
5	C	-0.487
6	H	0.211
7	H	0.207
8	H	0.207
9	H	0.251

	x	y	z	Total
	1.955	-2.273	0.000	2.998
CHELPG
AIM
ESP

	x	y	z
x	5.288	0.919	0.000
y	0.919	8.865	0.000
z	0.000	0.000	3.401

<r²>	116.705
(<r²>)^1/2	10.803

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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