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	hartrees
Energy at 0K	-229.912436
Energy at 298.15K	-229.915012
HF Energy	-229.912436
Nuclear repulsion energy	142.321965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3365	43.55
2	A'	3093	3053	9.44
3	A'	2978	2940	1.39
4	A'	2129	2102	40.97
5	A'	1689	1667	197.44
6	A'	1432	1413	18.61
7	A'	1350	1333	33.06
8	A'	1175	1160	144.10
9	A'	951	938	38.96
10	A'	726	717	12.34
11	A'	626	618	45.81
12	A'	582	575	4.77
13	A'	429	424	2.52
14	A'	159	157	5.22
15	A"	3040	3000	5.32
16	A"	1436	1418	9.18
17	A"	1014	1000	4.66
18	A"	694	685	33.27
19	A"	576	568	3.01
20	A"	213	210	1.76
21	A"	94	93	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.730	0.000
C2	0.000	0.498	0.000
O3	-0.822	1.397	0.000
C4	-0.413	-0.899	0.000
C5	-0.742	-2.063	0.000
H6	1.704	1.801	0.000
H7	1.945	0.256	0.880
H8	1.945	0.256	-0.880
H9	-1.056	-3.083	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5132	2.4112	2.5093	3.5793	1.0909	1.0961	1.0961	4.5882
C2	1.5132		1.2179	1.4567	2.6667	2.1454	2.1482	2.1482	3.7335
O3	2.4112	1.2179		2.3316	3.4609	2.5586	3.1193	3.1193	4.4857
C4	2.5093	1.4567	2.3316		1.2101	3.4313	2.7692	2.7692	2.2768
C5	3.5793	2.6667	3.4609	1.2101		4.5738	3.6571	3.6571	1.0669
H6	1.0909	2.1454	2.5586	3.4313	4.5738		1.7942	1.7942	5.6103
H7	1.0961	2.1482	3.1193	2.7692	3.6571	1.7942		1.7601	4.5750
H8	1.0961	2.1482	3.1193	2.7692	3.6571	1.7942	1.7601		4.5750
H9	4.5882	3.7335	4.4857	2.2768	1.0669	5.6103	4.5750	4.5750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.615	C1	C2	C4	115.314
C2	C1	H6	109.885	C2	C1	H7	109.798
C2	C1	H8	109.798	C2	C4	C5	179.299
O3	C2	C4	121.071	C4	C5	H9	178.658
H6	C1	H7	110.245	H6	C1	H8	110.245
H7	C1	H8	106.822

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.319
2	C	0.073
3	O	-0.669
4	C	0.481
5	C	-0.202
6	H	0.130
7	H	0.151
8	H	0.151
9	H	0.204

	x	y	z	Total
	2.033	-2.269	0.000	3.046
CHELPG
AIM
ESP

	x	y	z
x	7.640	0.964	0.000
y	0.964	10.661	0.000
z	0.000	0.000	5.355

<r²>	117.626
(<r²>)^1/2	10.846

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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