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	hartrees
Energy at 0K	-230.073096
Energy at 298.15K	-230.075871
HF Energy	-230.073096
Nuclear repulsion energy	142.863626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3464	3335	51.54
2	A'	3145	3028	6.97
3	A'	3037	2924	0.87
4	A'	2196	2114	46.70
5	A'	1751	1686	201.79
6	A'	1462	1407	17.40
7	A'	1389	1337	34.71
8	A'	1208	1163	147.65
9	A'	980	943	34.71
10	A'	743	715	13.91
11	A'	683	658	43.40
12	A'	603	580	12.83
13	A'	440	424	2.67
14	A'	177	171	4.96
15	A"	3094	2979	4.05
16	A"	1468	1413	9.48
17	A"	1046	1007	5.22
18	A"	744	716	34.62
19	A"	599	576	5.43
20	A"	238	229	1.80
21	A"	112	108	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.735	0.000
C2	0.000	0.501	0.000
O3	-0.816	1.387	0.000
C4	-0.409	-0.906	0.000
C5	-0.741	-2.061	0.000
H6	1.693	1.803	0.000
H7	1.943	0.271	0.879
H8	1.943	0.271	-0.879
H9	-1.108	-3.058	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5106	2.3988	2.5113	3.5777	1.0872	1.0912	1.0912	4.5981
C2	1.5106		1.2050	1.4648	2.6663	2.1361	2.1452	2.1452	3.7269
O3	2.3988	1.2050		2.3291	3.4489	2.5431	3.1034	3.1034	4.4549
C4	2.5113	1.4648	2.3291		1.2015	3.4289	2.7735	2.7735	2.2625
C5	3.5777	2.6663	3.4489	1.2015		4.5664	3.6627	3.6627	1.0625
H6	1.0872	2.1361	2.5431	3.4289	4.5664		1.7837	1.7837	5.6101
H7	1.0912	2.1452	3.1034	2.7735	3.6627	1.7837		1.7583	4.6005
H8	1.0912	2.1452	3.1034	2.7735	3.6627	1.7837	1.7583		4.6005
H9	4.5981	3.7269	4.4549	2.2625	1.0625	5.6101	4.6005	4.6005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.708	C1	C2	C4	115.123
C2	C1	H6	109.544	C2	C1	H7	110.029
C2	C1	H8	110.029	C2	C4	C5	179.808
O3	C2	C4	121.169	C4	C5	H9	175.827
H6	C1	H7	109.930	H6	C1	H8	109.930
H7	C1	H8	107.353

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.235
2	C	0.129
3	O	-0.259
4	C	-0.311
5	C	0.101
6	H	0.107
7	H	0.101
8	H	0.101
9	H	0.266

	x	y	z	Total
	2.069	-2.256	0.000	3.061
CHELPG
AIM
ESP

	x	y	z
x	6.735	0.902	0.000
y	0.902	9.883	0.000
z	0.000	0.000	4.733

<r²>	117.066
(<r²>)^1/2	10.820

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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