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	hartrees
Energy at 0K	-229.709034
Energy at 298.15K	-229.711563
HF Energy	-229.709034
Nuclear repulsion energy	141.410458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3405	3367	53.43
2	A'	3107	3071	4.79
3	A'	2983	2949	0.78
4	A'	2130	2105	44.22
5	A'	1684	1665	191.98
6	A'	1412	1396	20.75
7	A'	1334	1319	49.27
8	A'	1179	1165	149.06
9	A'	946	935	26.73
10	A'	733	725	10.96
11	A'	595	588	58.70
12	A'	570	564	8.03
13	A'	423	418	2.35
14	A'	162	160	5.30
15	A"	3055	3020	2.36
16	A"	1419	1403	12.61
17	A"	999	987	5.35
18	A"	657	649	45.25
19	A"	575	569	0.97
20	A"	230	228	1.71
21	A"	91	90	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.776	0.000
C2	0.000	0.493	0.000
O3	-0.856	1.380	0.000
C4	-0.387	-0.913	0.000
C5	-0.716	-2.092	0.000
H6	1.656	1.862	0.000
H7	1.961	0.318	0.886
H8	1.961	0.318	-0.886
H9	-1.032	-3.119	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5144	2.4208	2.5235	3.6167	1.0989	1.1037	1.1037	4.6390
C2	1.5144		1.2324	1.4588	2.6825	2.1480	2.1590	2.1590	3.7573
O3	2.4208	1.2324		2.3403	3.4742	2.5580	3.1383	3.1383	4.5026
C4	2.5235	1.4588	2.3403		1.2236	3.4458	2.7956	2.7956	2.2985
C5	3.6167	2.6825	3.4742	1.2236		4.6104	3.7096	3.7096	1.0751
H6	1.0989	2.1480	2.5580	3.4458	4.6104		1.8056	1.8056	5.6599
H7	1.1037	2.1590	3.1383	2.7956	3.7096	1.8056		1.7723	4.6432
H8	1.1037	2.1590	3.1383	2.7956	3.7096	1.8056	1.7723		4.6432
H9	4.6390	3.7573	4.5026	2.2985	1.0751	5.6599	4.6432	4.6432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.272	C1	C2	C4	116.136
C2	C1	H6	109.533	C2	C1	H7	110.112
C2	C1	H8	110.112	C2	C4	C5	179.790
O3	C2	C4	120.592	C4	C5	H9	178.542
H6	C1	H7	110.123	H6	C1	H8	110.123
H7	C1	H8	106.804

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

using model chemistry: PBEPBE/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	-0.596
2	C	0.299
3	O	-0.333
4	C	0.439
5	C	-0.636
6	H	0.204
7	H	0.199
8	H	0.199
9	H	0.227

	x	y	z	Total
	2.142	-2.317	0.000	3.155
CHELPG
AIM
ESP

	x	y	z
x	6.998	0.916	0.000
y	0.916	10.678	0.000
z	0.000	0.000	4.618

<r²>	119.011
(<r²>)^1/2	10.909

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

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

States and conformations

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