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	hartrees
Energy at 0K	-229.879305
Energy at 298.15K	-229.882006
HF Energy	-229.879305
Nuclear repulsion energy	142.390749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3341	42.84
2	A'	3185	3047	6.39
3	A'	3064	2931	0.85
4	A'	2216	2120	56.27
5	A'	1798	1720	172.95
6	A'	1484	1419	16.61
7	A'	1405	1345	40.57
8	A'	1224	1171	154.46
9	A'	989	946	24.73
10	A'	754	721	12.24
11	A'	634	606	52.25
12	A'	601	575	7.03
13	A'	436	417	2.84
14	A'	173	166	3.80
15	A"	3134	2999	4.40
16	A"	1489	1425	10.68
17	A"	1050	1005	7.26
18	A"	694	664	37.92
19	A"	599	573	1.73
20	A"	242	232	0.87
21	A"	111	106	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	0.736	0.000
C2	0.000	0.497	0.000
O3	-0.822	1.393	0.000
C4	-0.412	-0.901	0.000
C5	-0.739	-2.066	0.000
H6	1.689	1.809	0.000
H7	1.947	0.270	0.881
H8	1.947	0.270	-0.881
H9	-1.047	-3.089	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5096	2.4043	2.5099	3.5808	1.0920	1.0965	1.0965	4.5902
C2	1.5096		1.2160	1.4578	2.6679	2.1390	2.1496	2.1496	3.7362
O3	2.4043	1.2160		2.3310	3.4608	2.5452	3.1157	3.1157	4.4884
C4	2.5099	1.4578	2.3310		1.2101	3.4297	2.7777	2.7777	2.2783
C5	3.5808	2.6679	3.4608	1.2101		4.5736	3.6677	3.6677	1.0683
H6	1.0920	2.1390	2.5452	3.4297	4.5736		1.7926	1.7926	5.6111
H7	1.0965	2.1496	3.1157	2.7777	3.6677	1.7926		1.7630	4.5858
H8	1.0965	2.1496	3.1157	2.7777	3.6677	1.7926	1.7630		4.5858
H9	4.5902	3.7362	4.4884	2.2783	1.0683	5.6111	4.5858	4.5858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.433	C1	C2	C4	115.507
C2	C1	H6	109.560	C2	C1	H7	110.133
C2	C1	H8	110.133	C2	C4	C5	179.251
O3	C2	C4	121.061	C4	C5	H9	178.900
H6	C1	H7	109.988	H6	C1	H8	109.988
H7	C1	H8	107.008

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

using model chemistry: B3PW91/6-31G*

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	-0.597
2	C	0.341
3	O	-0.405
4	C	0.285
5	C	-0.494
6	H	0.210
7	H	0.205
8	H	0.205
9	H	0.249

	x	y	z	Total
	1.957	-2.264	0.000	2.993
CHELPG
AIM
ESP

	x	y	z
x	5.322	0.940	0.000
y	0.940	8.924	0.000
z	0.000	0.000	3.409

<r²>	116.985
(<r²>)^1/2	10.816

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

using model chemistry: B3PW91/6-31G*

States and conformations

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