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	hartrees
Energy at 0K	-229.715874
Energy at 298.15K	-229.718624
HF Energy	-229.715874
Nuclear repulsion energy	142.563322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3336	56.48
2	A'	3196	3053	4.20
3	A'	3069	2932	0.50
4	A'	2222	2123	53.45
5	A'	1800	1719	222.00
6	A'	1459	1394	18.83
7	A'	1390	1328	54.68
8	A'	1226	1171	151.11
9	A'	986	942	20.60
10	A'	760	726	14.05
11	A'	661	631	58.11
12	A'	605	578	12.28
13	A'	439	419	2.33
14	A'	174	166	5.16
15	A"	3147	3007	2.03
16	A"	1467	1401	12.96
17	A"	1040	994	6.27
18	A"	723	691	45.38
19	A"	601	574	3.91
20	A"	245	234	1.79
21	A"	105	101	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.748	0.000
C2	0.000	0.496	0.000
O3	-0.829	1.385	0.000
C4	-0.405	-0.903	0.000
C5	-0.726	-2.070	0.000
H6	1.672	1.822	0.000
H7	1.940	0.284	0.881
H8	1.940	0.284	-0.881
H9	-1.029	-3.094	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5039	2.3980	2.5078	3.5805	1.0909	1.0954	1.0954	4.5905
C2	1.5039		1.2152	1.4570	2.6674	2.1334	2.1413	2.1413	3.7355
O3	2.3980	1.2152		2.3271	3.4568	2.5383	3.1074	3.1074	4.4840
C4	2.5078	1.4570	2.3271		1.2105	3.4262	2.7721	2.7721	2.2785
C5	3.5805	2.6674	3.4568	1.2105		4.5715	3.6643	3.6643	1.0682
H6	1.0909	2.1334	2.5383	3.4262	4.5715		1.7927	1.7927	5.6095
H7	1.0954	2.1413	3.1074	2.7721	3.6643	1.7927		1.7614	4.5833
H8	1.0954	2.1413	3.1074	2.7721	3.6643	1.7927	1.7614		4.5833
H9	4.5905	3.7355	4.4840	2.2785	1.0682	5.6095	4.5833	4.5833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.396	C1	C2	C4	115.755
C2	C1	H6	109.575	C2	C1	H7	109.936
C2	C1	H8	109.936	C2	C4	C5	179.245
O3	C2	C4	120.849	C4	C5	H9	178.898
H6	C1	H7	110.164	H6	C1	H8	110.164
H7	C1	H8	107.034

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.585
2	C	0.307
3	O	-0.358
4	C	0.270
5	C	-0.495
6	H	0.206
7	H	0.199
8	H	0.199
9	H	0.255

	x	y	z	Total
	2.197	-2.387	0.000	3.244
CHELPG
AIM
ESP

	x	y	z
x	6.441	0.763	0.000
y	0.763	9.922	0.000
z	0.000	0.000	4.420

<r²>	117.340
(<r²>)^1/2	10.832

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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