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	hartrees
Energy at 0K	-229.861289
Energy at 298.15K	-229.863756
HF Energy	-229.861289
Nuclear repulsion energy	141.530451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3424	3424	41.70
2	A'	3110	3110	10.08
3	A'	2982	2982	1.85
4	A'	2134	2134	42.09
5	A'	1675	1675	194.84
6	A'	1406	1406	16.89
7	A'	1331	1331	36.75
8	A'	1177	1177	142.34
9	A'	948	948	33.19
10	A'	730	730	12.61
11	A'	591	591	43.31
12	A'	560	560	8.59
13	A'	425	425	2.88
14	A'	151	151	5.07
15	A"	3054	3054	6.25
16	A"	1413	1413	8.35
17	A"	999	999	4.61
18	A"	633	633	36.37
19	A"	568	568	0.29
20	A"	189	189	1.42
21	A"	100	100	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.495	0.748	0.000
C2	0.000	0.500	0.000
O3	-0.836	1.397	0.000
C4	-0.408	-0.904	0.000
C5	-0.730	-2.084	0.000
H6	1.693	1.828	0.000
H7	1.950	0.273	0.886
H8	1.950	0.273	-0.886
H9	-1.043	-3.111	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5157	2.4204	2.5199	3.6012	1.0981	1.1034	1.1034	4.6185
C2	1.5157		1.2269	1.4616	2.6845	2.1515	2.1540	2.1540	3.7583
O3	2.4204	1.2269		2.3407	3.4825	2.5653	3.1326	3.1326	4.5133
C4	2.5199	1.4616	2.3407		1.2229	3.4460	2.7806	2.7806	2.2967
C5	3.6012	2.6845	3.4825	1.2229		4.6010	3.6775	3.6775	1.0740
H6	1.0981	2.1515	2.5653	3.4460	4.6010		1.8080	1.8080	5.6458
H7	1.1034	2.1540	3.1326	2.7806	3.6775	1.8080		1.7728	4.6039
H8	1.1034	2.1540	3.1326	2.7806	3.6775	1.8080	1.7728		4.6039
H9	4.6185	3.7583	4.5133	2.2967	1.0740	5.6458	4.6039	4.6039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.559	C1	C2	C4	115.627
C2	C1	H6	109.765	C2	C1	H7	109.649
C2	C1	H8	109.649	C2	C4	C5	179.066
O3	C2	C4	120.814	C4	C5	H9	178.378
H6	C1	H7	110.420	H6	C1	H8	110.420
H7	C1	H8	106.894

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

using model chemistry: B97D3/aug-cc-pVDZ

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	0.522
2	C	0.220
3	O	-0.562
4	C	-0.205
5	C	1.022
6	H	-0.219
7	H	-0.059
8	H	-0.059
9	H	-0.659

	x	y	z	Total
	2.064	-2.272	0.000	3.069
CHELPG
AIM
ESP

	x	y	z
x	7.770	0.961	0.000
y	0.961	10.911	0.000
z	0.000	0.000	5.450

<r²>	118.754
(<r²>)^1/2	10.897

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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