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	hartrees
Energy at 0K	-229.723380
Energy at 298.15K	-229.725839
HF Energy	-229.723380
Nuclear repulsion energy	141.378128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3384	51.42
2	A'	3102	3083	5.42
3	A'	2973	2955	0.69
4	A'	2127	2114	42.25
5	A'	1672	1662	184.96
6	A'	1380	1371	17.57
7	A'	1308	1300	51.88
8	A'	1175	1168	135.81
9	A'	938	932	24.29
10	A'	734	730	11.65
11	A'	588	585	45.35
12	A'	561	557	7.16
13	A'	419	416	2.83
14	A'	152	152	5.40
15	A"	3047	3028	2.59
16	A"	1387	1378	9.56
17	A"	981	975	5.21
18	A"	628	625	35.55
19	A"	564	561	0.27
20	A"	191	190	1.61
21	A"	104	103	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.768	0.000
C2	0.000	0.497	0.000
O3	-0.851	1.386	0.000
C4	-0.395	-0.909	0.000
C5	-0.717	-2.092	0.000
H6	1.667	1.855	0.000
H7	1.956	0.301	0.888
H8	1.956	0.301	-0.888
H9	-1.029	-3.124	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5128	2.4195	2.5218	3.6112	1.1021	1.1073	1.1073	4.6347
C2	1.5128		1.2308	1.4603	2.6859	2.1504	2.1570	2.1570	3.7638
O3	2.4195	1.2308		2.3399	3.4804	2.5611	3.1376	3.1376	4.5132
C4	2.5218	1.4603	2.3399		1.2257	3.4488	2.7891	2.7891	2.3035
C5	3.6112	2.6859	3.4804	1.2257		4.6111	3.6954	3.6954	1.0780
H6	1.1021	2.1504	2.5611	3.4488	4.6111		1.8139	1.8139	5.6620
H7	1.1073	2.1570	3.1376	2.7891	3.6954	1.8139		1.7769	4.6285
H8	1.1073	2.1570	3.1376	2.7891	3.6954	1.8139	1.7769		4.6285
H9	4.6347	3.7638	4.5132	2.3035	1.0780	5.6620	4.6285	4.6285

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.410	C1	C2	C4	116.024
C2	C1	H6	109.648	C2	C1	H7	109.856
C2	C1	H8	109.856	C2	C4	C5	179.524
O3	C2	C4	120.566	C4	C5	H9	178.404
H6	C1	H7	110.366	H6	C1	H8	110.366
H7	C1	H8	106.707

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	0.475
2	C	0.268
3	O	-0.543
4	C	-0.235
5	C	1.021
6	H	-0.216
7	H	-0.061
8	H	-0.061
9	H	-0.647

	x	y	z	Total
	2.084	-2.226	0.000	3.049
CHELPG
AIM
ESP

	x	y	z
x	7.829	0.973	0.000
y	0.973	11.011	0.000
z	0.000	0.000	5.448

<r²>	119.023
(<r²>)^1/2	10.910

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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