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	hartrees
Energy at 0K	-229.776839
Energy at 298.15K	-229.779455
HF Energy	-229.776839
Nuclear repulsion energy	142.086158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3366	49.14
2	A'	3085	3064	5.82
3	A'	2971	2951	0.56
4	A'	2126	2111	42.39
5	A'	1687	1676	163.81
6	A'	1406	1397	17.43
7	A'	1326	1317	45.50
8	A'	1174	1165	143.26
9	A'	942	936	30.28
10	A'	729	724	11.24
11	A'	626	621	45.01
12	A'	580	576	6.48
13	A'	423	420	2.64
14	A'	165	164	4.93
15	A"	3034	3013	2.94
16	A"	1411	1402	9.69
17	A"	999	992	5.23
18	A"	690	685	32.45
19	A"	574	571	2.26
20	A"	222	221	1.84
21	A"	111	110	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.751	0.000
C2	0.000	0.496	0.000
O3	-0.839	1.386	0.000
C4	-0.399	-0.905	0.000
C5	-0.728	-2.073	0.000
H6	1.678	1.830	0.000
H7	1.951	0.284	0.882
H8	1.951	0.284	-0.882
H9	-1.042	-3.097	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5106	2.4123	2.5115	3.5908	1.0952	1.1002	1.1002	4.6061
C2	1.5106		1.2229	1.4569	2.6703	2.1440	2.1515	2.1515	3.7409
O3	2.4123	1.2229		2.3332	3.4608	2.5557	3.1262	3.1262	4.4875
C4	2.5115	1.4569	2.3332		1.2134	3.4347	2.7774	2.7774	2.2840
C5	3.5908	2.6703	3.4608	1.2134		4.5856	3.6760	3.6760	1.0708
H6	1.0952	2.1440	2.5557	3.4347	4.5856		1.8009	1.8009	5.6283
H7	1.1002	2.1515	3.1262	2.7774	3.6760	1.8009		1.7649	4.6010
H8	1.1002	2.1515	3.1262	2.7774	3.6760	1.8009	1.7649		4.6010
H9	4.6061	3.7409	4.4875	2.2840	1.0708	5.6283	4.6010	4.6010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.555	C1	C2	C4	115.621
C2	C1	H6	109.697	C2	C1	H7	109.997
C2	C1	H8	109.997	C2	C4	C5	179.885
O3	C2	C4	120.824	C4	C5	H9	178.718
H6	C1	H7	110.224	H6	C1	H8	110.224
H7	C1	H8	106.658

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	-0.274
2	C	0.154
3	O	-0.213
4	C	0.041
5	C	-0.189
6	H	0.115
7	H	0.110
8	H	0.110
9	H	0.145

	x	y	z	Total
	1.949	-2.129	0.000	2.886
CHELPG
AIM
ESP

	x	y	z
x	6.841	1.097	0.000
y	1.097	10.157	0.000
z	0.000	0.000	4.575

<r²>	117.812
(<r²>)^1/2	10.854

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

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

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