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	hartrees
Energy at 0K	-229.801591
Energy at 298.15K	-229.804364
HF Energy	-229.801591
Nuclear repulsion energy	143.099649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3342	56.28
2	A'	3177	3050	5.23
3	A'	3058	2936	0.38
4	A'	2221	2132	51.10
5	A'	1792	1720	211.73
6	A'	1458	1400	17.98
7	A'	1386	1331	51.05
8	A'	1220	1172	153.09
9	A'	983	944	24.83
10	A'	755	725	14.52
11	A'	687	660	46.50
12	A'	609	585	13.85
13	A'	443	425	2.12
14	A'	175	168	4.83
15	A"	3129	3004	2.68
16	A"	1462	1404	12.98
17	A"	1043	1002	6.22
18	A"	739	710	36.89
19	A"	599	575	5.12
20	A"	232	223	2.13
21	A"	105	101	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.729	0.000
C2	0.000	0.498	0.000
O3	-0.815	1.389	0.000
C4	-0.412	-0.897	0.000
C5	-0.736	-2.055	0.000
H6	1.688	1.799	0.000
H7	1.934	0.260	0.879
H8	1.934	0.260	-0.879
H9	-1.042	-3.075	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5015	2.3917	2.4981	3.5608	1.0887	1.0933	1.0933	4.5662
C2	1.5015		1.2079	1.4546	2.6567	2.1313	2.1372	2.1372	3.7215
O3	2.3917	1.2079		2.3213	3.4446	2.5369	3.0990	3.0990	4.4696
C4	2.4981	1.4546	2.3213		1.2021	3.4177	2.7594	2.7594	2.2669
C5	3.5608	2.6567	3.4446	1.2021		4.5527	3.6410	3.6410	1.0649
H6	1.0887	2.1313	2.5369	3.4177	4.5527		1.7891	1.7891	5.5862
H7	1.0933	2.1372	3.0990	2.7594	3.6410	1.7891		1.7574	4.5547
H8	1.0933	2.1372	3.0990	2.7594	3.6410	1.7891	1.7574		4.5547
H9	4.5662	3.7215	4.4696	2.2669	1.0649	5.5862	4.5547	4.5547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.587	C1	C2	C4	115.343
C2	C1	H6	109.706	C2	C1	H7	109.904
C2	C1	H8	109.904	C2	C4	C5	179.152
O3	C2	C4	121.070	C4	C5	H9	178.945
H6	C1	H7	110.154	H6	C1	H8	110.154
H7	C1	H8	106.982

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.386
2	C	0.014
3	O	-0.229
4	C	-0.005
5	C	-0.031
6	H	0.163
7	H	0.147
8	H	0.147
9	H	0.179

	x	y	z	Total
	2.111	-2.334	0.000	3.147
CHELPG
AIM
ESP

	x	y	z
x	6.233	0.814	0.000
y	0.814	9.638	0.000
z	0.000	0.000	4.292

<r²>	116.524
(<r²>)^1/2	10.795

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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