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	hartrees
Energy at 0K	-229.774374
Energy at 298.15K	-229.776945
HF Energy	-229.774374
Nuclear repulsion energy	142.135816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3357	50.45
2	A'	3084	3058	5.32
3	A'	2969	2944	0.58
4	A'	2123	2106	40.37
5	A'	1684	1670	186.43
6	A'	1407	1395	19.44
7	A'	1326	1315	44.27
8	A'	1173	1164	142.00
9	A'	942	934	29.05
10	A'	730	724	11.48
11	A'	624	619	44.85
12	A'	579	575	6.35
13	A'	423	419	2.56
14	A'	161	160	5.55
15	A"	3032	3007	2.25
16	A"	1411	1399	10.37
17	A"	997	988	5.17
18	A"	690	684	32.87
19	A"	571	566	2.69
20	A"	216	215	1.96
21	A"	99	98	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.488	0.753	0.000
C2	0.000	0.495	0.000
O3	-0.838	1.385	0.000
C4	-0.399	-0.905	0.000
C5	-0.727	-2.073	0.000
H6	1.677	1.831	0.000
H7	1.951	0.286	0.882
H8	1.951	0.286	-0.882
H9	-1.041	-3.097	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5101	2.4104	2.5117	3.5906	1.0950	1.1001	1.1001	4.6064
C2	1.5101		1.2224	1.4557	2.6689	2.1441	2.1511	2.1511	3.7400
O3	2.4104	1.2224		2.3315	3.4594	2.5542	3.1245	3.1245	4.4865
C4	2.5117	1.4557	2.3315		1.2132	3.4345	2.7782	2.7782	2.2843
C5	3.5906	2.6689	3.4594	1.2132		4.5851	3.6764	3.6764	1.0713
H6	1.0950	2.1441	2.5542	3.4345	4.5851		1.8003	1.8003	5.6283
H7	1.1001	2.1511	3.1245	2.7782	3.6764	1.8003		1.7646	4.6020
H8	1.1001	2.1511	3.1245	2.7782	3.6764	1.8003	1.7646		4.6020
H9	4.6064	3.7400	4.4865	2.2843	1.0713	5.6283	4.6020	4.6020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.459	C1	C2	C4	115.740
C2	C1	H6	109.754	C2	C1	H7	110.002
C2	C1	H8	110.002	C2	C4	C5	179.795
O3	C2	C4	120.801	C4	C5	H9	178.662
H6	C1	H7	110.196	H6	C1	H8	110.196
H7	C1	H8	106.649

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

using model chemistry: PBEPBE/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	-0.321
2	C	0.016
3	O	-0.656
4	C	0.379
5	C	-0.054
6	H	0.131
7	H	0.151
8	H	0.151
9	H	0.203

	x	y	z	Total
	2.059	-2.221	0.000	3.029
CHELPG
AIM
ESP

	x	y	z
x	7.698	0.971	0.000
y	0.971	10.763	0.000
z	0.000	0.000	5.358

<r²>	117.942
(<r²>)^1/2	10.860

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

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

States and conformations

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