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	hartrees
Energy at 0K	-226.943897
Energy at 298.15K	-226.946440
HF Energy	-226.943897
Nuclear repulsion energy	139.912475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3266	125.97
2	A'	3536	3122	0.71
3	A'	3343	2952	3.38
4	A'	2374	2097	95.09
5	A'	1831	1617	26.36
6	A'	1653	1459	9.24
7	A'	1531	1352	6.79
8	A'	1250	1104	129.18
9	A'	1057	933	16.18
10	A'	770	680	15.62
11	A'	766	676	13.21
12	A'	616	544	7.69
13	A'	422	373	1.15
14	A'	172	152	1.66
15	A"	3510	3100	0.75
16	A"	1652	1459	6.38
17	A"	1106	977	6.26
18	A"	789	697	14.36
19	A"	602	531	0.97
20	A"	251	221	1.04
21	A"	123	108	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.538	0.701	0.000
C2	0.000	0.504	0.000
O3	-0.820	1.451	0.000
C4	-0.430	-0.921	0.000
C5	-0.786	-2.073	0.000
H6	1.776	1.772	0.000
H7	1.975	0.228	0.890
H8	1.975	0.228	-0.890
H9	-1.104	-3.105	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5507	2.4738	2.5510	3.6188	1.0965	1.0984	1.0984	4.6333
C2	1.5507		1.2520	1.4890	2.6941	2.1818	2.1839	2.1839	3.7740
O3	2.4738	1.2520		2.4036	3.5237	2.6151	3.1775	3.1775	4.5643
C4	2.5510	1.4890	2.4036		1.2051	3.4814	2.8106	2.8106	2.2851
C5	3.6188	2.6941	3.5237	1.2051		4.6198	3.7025	3.7025	1.0799
H6	1.0965	2.1818	2.6151	3.4814	4.6198		1.7928	1.7928	5.6634
H7	1.0984	2.1839	3.1775	2.8106	3.7025	1.7928		1.7795	4.6241
H8	1.0984	2.1839	3.1775	2.8106	3.7025	1.7928	1.7795		4.6241
H9	4.6333	3.7740	4.5643	2.2851	1.0799	5.6634	4.6241	4.6241

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.582	C1	C2	C4	114.104
C2	C1	H6	109.823	C2	C1	H7	109.871
C2	C1	H8	109.871	C2	C4	C5	179.654
O3	C2	C4	122.314	C4	C5	H9	179.996
H6	C1	H7	109.527	H6	C1	H8	109.527
H7	C1	H8	108.197

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

using model chemistry: B1B95/STO-3G

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	-0.246
2	C	0.161
3	O	-0.158
4	C	-0.059
5	C	-0.113
6	H	0.096
7	H	0.097
8	H	0.097
9	H	0.126

	x	y	z	Total
	1.268	-1.216	0.000	1.757
CHELPG
AIM
ESP

	x	y	z
x	2.868	0.714	0.000
y	0.714	5.746	0.000
z	0.000	0.000	1.433

<r²>	119.288
(<r²>)^1/2	10.922

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

using model chemistry: B1B95/STO-3G

States and conformations

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