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	hartrees
Energy at 0K	-226.910972
Energy at 298.15K	-226.913179
HF Energy	-226.910972
Nuclear repulsion energy	137.721892

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3298	102.22
2	A'	3384	3131	0.59
3	A'	3199	2960	1.74
4	A'	2219	2053	90.74
5	A'	1679	1553	19.42
6	A'	1604	1484	13.05
7	A'	1473	1363	3.73
8	A'	1164	1077	113.25
9	A'	987	913	44.21
10	A'	707	654	10.92
11	A'	671	620	20.95
12	A'	571	528	3.04
13	A'	398	368	0.69
14	A'	149	138	1.82
15	A"	3357	3106	0.02
16	A"	1607	1487	5.00
17	A"	1057	978	5.52
18	A"	701	648	15.12
19	A"	556	514	0.33
20	A"	218	202	1.34
21	A"	108	100	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.569	0.724	0.000
C2	0.000	0.508	0.000
O3	-0.847	1.461	0.000
C4	-0.419	-0.940	0.000
C5	-0.801	-2.102	0.000
H6	1.797	1.808	0.000
H7	2.015	0.250	0.900
H8	2.015	0.250	-0.900
H9	-1.141	-3.137	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5836	2.5255	2.5924	3.6883	1.1081	1.1102	1.1102	4.7169
C2	1.5836		1.2750	1.5070	2.7302	2.2182	2.2213	2.2213	3.8193
O3	2.5255	1.2750		2.4385	3.5636	2.6663	3.2346	3.2346	4.6077
C4	2.5924	1.5070	2.4385		1.2236	3.5304	2.8546	2.8546	2.3128
C5	3.6883	2.7302	3.5636	1.2236		4.6949	3.7776	3.7776	1.0892
H6	1.1081	2.2182	2.6663	3.5304	4.6949		1.8125	1.8125	5.7521
H7	1.1102	2.2213	3.2346	2.8546	3.7776	1.8125		1.7992	4.7156
H8	1.1102	2.2213	3.2346	2.8546	3.7776	1.8125	1.7992		4.7156
H9	4.7169	3.8193	4.6077	2.3128	1.0892	5.7521	4.7156	4.7156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.766	C1	C2	C4	114.002
C2	C1	H6	109.724	C2	C1	H7	109.847
C2	C1	H8	109.847	C2	C4	C5	177.976
O3	C2	C4	122.232	C4	C5	H9	179.976
H6	C1	H7	109.578	H6	C1	H8	109.578
H7	C1	H8	108.245

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

using model chemistry: BLYP/STO-3G

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	-0.226
2	C	0.143
3	O	-0.139
4	C	-0.056
5	C	-0.109
6	H	0.088
7	H	0.089
8	H	0.089
9	H	0.121

	x	y	z	Total
	1.149	-1.114	0.000	1.600
CHELPG
AIM
ESP

<r²>	122.538
(<r²>)^1/2	11.070

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

using model chemistry: BLYP/STO-3G

States and conformations

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