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	hartrees
Energy at 0K	-226.775669
Energy at 298.15K	-226.778226
HF Energy	-226.775669
Nuclear repulsion energy	139.900677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3712	3275	128.65
2	A'	3549	3131	0.74
3	A'	3355	2959	3.42
4	A'	2379	2099	96.13
5	A'	1834	1618	26.47
6	A'	1661	1465	9.74
7	A'	1539	1358	7.35
8	A'	1257	1109	128.41
9	A'	1063	938	16.37
10	A'	773	682	10.79
11	A'	768	677	18.80
12	A'	619	546	7.52
13	A'	425	375	1.18
14	A'	172	152	1.70
15	A"	3524	3108	0.80
16	A"	1660	1465	6.55
17	A"	1113	982	6.52
18	A"	789	696	14.76
19	A"	604	533	0.93
20	A"	251	221	1.09
21	A"	124	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	0.701	0.000
C2	0.000	0.504	0.000
O3	-0.820	1.451	0.000
C4	-0.429	-0.921	0.000
C5	-0.785	-2.073	0.000
H6	1.776	1.772	0.000
H7	1.975	0.228	0.890
H8	1.975	0.228	-0.890
H9	-1.105	-3.104	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5507	2.4746	2.5501	3.6185	1.0971	1.0989	1.0989	4.6334
C2	1.5507		1.2524	1.4887	2.6939	2.1822	2.1840	2.1840	3.7739
O3	2.4746	1.2524		2.4039	3.5234	2.6161	3.1785	3.1785	4.5639
C4	2.5501	1.4887	2.4039		1.2052	3.4810	2.8094	2.8094	2.2853
C5	3.6185	2.6939	3.5234	1.2052		4.6199	3.7019	3.7019	1.0800
H6	1.0971	2.1822	2.6161	3.4810	4.6199		1.7939	1.7939	5.6639
H7	1.0989	2.1840	3.1785	2.8094	3.7019	1.7939		1.7802	4.6238
H8	1.0989	2.1840	3.1785	2.8094	3.7019	1.7939	1.7802		4.6238
H9	4.6334	3.7739	4.5639	2.2853	1.0800	5.6639	4.6238	4.6238

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.616	C1	C2	C4	114.058
C2	C1	H6	109.817	C2	C1	H7	109.853
C2	C1	H8	109.853	C2	C4	C5	179.567
O3	C2	C4	122.326	C4	C5	H9	179.992
H6	C1	H7	109.552	H6	C1	H8	109.552
H7	C1	H8	108.188

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

using model chemistry: PBE1PBE/STO-3G

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	-0.252
2	C	0.157
3	O	-0.155
4	C	-0.059
5	C	-0.116
6	H	0.097
7	H	0.099
8	H	0.099
9	H	0.129

	x	y	z	Total
	1.268	-1.225	0.000	1.763
CHELPG
AIM
ESP

	x	y	z
x	2.848	0.703	0.000
y	0.703	5.723	0.000
z	0.000	0.000	1.424

<r²>	119.261
(<r²>)^1/2	10.921

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

using model chemistry: PBE1PBE/STO-3G

States and conformations

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