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	hartrees
Energy at 0K	-229.992229
Energy at 298.15K	-229.994835
HF Energy	-229.992229
Nuclear repulsion energy	141.784963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3380	47.24
2	A'	3064	3055	8.48
3	A'	2961	2953	1.33
4	A'	2118	2111	41.72
5	A'	1657	1652	163.02
6	A'	1426	1422	17.92
7	A'	1345	1341	29.47
8	A'	1163	1159	141.80
9	A'	944	941	44.99
10	A'	714	712	11.14
11	A'	624	622	44.17
12	A'	579	577	6.13
13	A'	425	424	2.61
14	A'	168	168	4.69
15	A"	3011	3002	5.85
16	A"	1432	1427	8.31
17	A"	1013	1010	4.25
18	A"	690	688	32.31
19	A"	577	575	2.81
20	A"	224	224	1.54
21	A"	100	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	0.750	0.000
C2	0.000	0.494	0.000
O3	-0.836	1.390	0.000
C4	-0.406	-0.909	0.000
C5	-0.739	-2.074	0.000
H6	1.688	1.827	0.000
H7	1.961	0.286	0.882
H8	1.961	0.286	-0.882
H9	-1.054	-3.093	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5208	2.4209	2.5260	3.6032	1.0933	1.0983	1.0983	4.6147
C2	1.5208		1.2253	1.4604	2.6721	2.1508	2.1601	2.1601	3.7394
O3	2.4209	1.2253		2.3390	3.4656	2.5611	3.1331	3.1331	4.4892
C4	2.5260	1.4604	2.3390		1.2117	3.4451	2.7940	2.7940	2.2790
C5	3.6032	2.6721	3.4656	1.2117		4.5941	3.6924	3.6924	1.0675
H6	1.0933	2.1508	2.5611	3.4451	4.5941		1.7963	1.7963	5.6333
H7	1.0983	2.1601	3.1331	2.7940	3.6924	1.7963		1.7640	4.6144
H8	1.0983	2.1601	3.1331	2.7940	3.6924	1.7963	1.7640		4.6144
H9	4.6147	3.7394	4.4892	2.2790	1.0675	5.6333	4.6144	4.6144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.300	C1	C2	C4	115.824
C2	C1	H6	109.642	C2	C1	H7	110.071
C2	C1	H8	110.071	C2	C4	C5	179.813
O3	C2	C4	120.876	C4	C5	H9	178.725
H6	C1	H7	110.092	H6	C1	H8	110.092
H7	C1	H8	106.837

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

using model chemistry: BLYP/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	-0.266
2	C	0.180
3	O	-0.227
4	C	0.053
5	C	-0.189
6	H	0.109
7	H	0.103
8	H	0.103
9	H	0.135

	x	y	z	Total
	1.927	-2.168	0.000	2.901
CHELPG
AIM
ESP

	x	y	z
x	6.847	1.106	0.000
y	1.106	10.170	0.000
z	0.000	0.000	4.583

<r²>	118.515
(<r²>)^1/2	10.886

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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