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	hartrees
Energy at 0K	-229.760061
Energy at 298.15K	-229.762853
HF Energy	-229.760061
Nuclear repulsion energy	143.000035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3485	3343	52.25
2	A'	3177	3048	5.87
3	A'	3057	2933	0.41
4	A'	2216	2126	53.94
5	A'	1809	1736	199.13
6	A'	1454	1395	17.96
7	A'	1381	1325	57.62
8	A'	1221	1171	150.39
9	A'	983	943	23.53
10	A'	756	726	14.61
11	A'	694	666	42.66
12	A'	609	584	14.03
13	A'	438	420	2.60
14	A'	175	168	4.45
15	A"	3129	3002	3.75
16	A"	1460	1401	12.04
17	A"	1041	998	7.24
18	A"	750	719	31.29
19	A"	600	576	4.24
20	A"	234	225	2.33
21	A"	113	108	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.484	0.737	0.000
C2	0.000	0.499	0.000
O3	-0.820	1.384	0.000
C4	-0.407	-0.901	0.000
C5	-0.736	-2.058	0.000
H6	1.680	1.809	0.000
H7	1.937	0.270	0.879
H8	1.937	0.270	-0.879
H9	-1.042	-3.079	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5027	2.3929	2.5014	3.5692	1.0897	1.0943	1.0943	4.5756
C2	1.5027		1.2068	1.4574	2.6607	2.1309	2.1395	2.1395	3.7258
O3	2.3929	1.2068		2.3219	3.4435	2.5363	3.1010	3.1010	4.4682
C4	2.5014	1.4574	2.3219		1.2033	3.4204	2.7634	2.7634	2.2685
C5	3.5692	2.6607	3.4435	1.2033		4.5599	3.6516	3.6516	1.0652
H6	1.0897	2.1309	2.5363	3.4204	4.5599		1.7913	1.7913	5.5944
H7	1.0943	2.1395	3.1010	2.7634	3.6516	1.7913		1.7589	4.5667
H8	1.0943	2.1395	3.1010	2.7634	3.6516	1.7913	1.7589		4.5667
H9	4.5756	3.7258	4.4682	2.2685	1.0652	5.5944	4.5667	4.5667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.676	C1	C2	C4	115.341
C2	C1	H6	109.533	C2	C1	H7	109.944
C2	C1	H8	109.944	C2	C4	C5	179.637
O3	C2	C4	120.983	C4	C5	H9	179.153
H6	C1	H7	110.210	H6	C1	H8	110.210
H7	C1	H8	106.970

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

using model chemistry: PBE1PBE/6-311G**

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	-0.362
2	C	0.146
3	O	-0.267
4	C	0.053
5	C	-0.156
6	H	0.154
7	H	0.154
8	H	0.154
9	H	0.123

	x	y	z	Total
	1.984	-2.201	0.000	2.963
CHELPG
AIM
ESP

	x	y	z
x	5.816	0.946	0.000
y	0.946	9.169	0.000
z	0.000	0.000	3.837

<r²>	116.530
(<r²>)^1/2	10.795

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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