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	hartrees
Energy at 0K	-227.010237
Energy at 298.15K	-227.012869
HF Energy	-227.010237
Nuclear repulsion energy	140.186619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3724	123.31
2	A'	3567	3567	1.18
3	A'	3378	3378	3.72
4	A'	2424	2424	87.65
5	A'	1891	1891	30.18
6	A'	1665	1665	7.73
7	A'	1547	1547	5.51
8	A'	1260	1260	128.47
9	A'	1069	1069	12.94
10	A'	813	813	14.68
11	A'	772	772	12.03
12	A'	626	626	9.40
13	A'	427	427	1.52
14	A'	177	177	1.37
15	A"	3544	3544	1.27
16	A"	1665	1665	5.64
17	A"	1120	1120	5.47
18	A"	834	834	12.43
19	A"	613	613	1.45
20	A"	263	263	0.74
21	A"	128	128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.542	0.679	0.000
C2	0.000	0.510	0.000
O3	-0.798	1.463	0.000
C4	-0.450	-0.916	0.000
C5	-0.797	-2.064	0.000
H6	1.797	1.744	0.000
H7	1.967	0.198	0.889
H8	1.967	0.198	-0.889
H9	-1.114	-3.095	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5509	2.4674	2.5514	3.6041	1.0953	1.0967	1.0967	4.6142
C2	1.5509		1.2431	1.4947	2.6937	2.1799	2.1807	2.1807	3.7726
O3	2.4674	1.2431		2.4038	3.5264	2.6099	3.1676	3.1676	4.5686
C4	2.5514	1.4947	2.4038		1.1991	3.4817	2.8055	2.8055	2.2780
C5	3.6041	2.6937	3.5264	1.1991		4.6070	3.6798	3.6798	1.0789
H6	1.0953	2.1799	2.6099	3.4817	4.6070		1.7918	1.7918	5.6467
H7	1.0967	2.1807	3.1676	2.8055	3.6798	1.7918		1.7785	4.5956
H8	1.0967	2.1807	3.1676	2.8055	3.6798	1.7918	1.7785		4.5956
H9	4.6142	3.7726	4.5686	2.2780	1.0789	5.6467	4.5956	4.5956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.669	C1	C2	C4	113.791
C2	C1	H6	109.737	C2	C1	H7	109.713
C2	C1	H8	109.713	C2	C4	C5	179.280
O3	C2	C4	122.540	C4	C5	H9	179.734
H6	C1	H7	109.652	H6	C1	H8	109.652
H7	C1	H8	108.353

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

using model chemistry: M06-2X/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	-0.230
2	C	0.170
3	O	-0.160
4	C	-0.062
5	C	-0.107
6	H	0.090
7	H	0.090
8	H	0.090
9	H	0.118

	x	y	z	Total
	1.254	-1.184	0.000	1.724
CHELPG
AIM
ESP

	x	y	z
x	2.787	0.668	0.000
y	0.668	5.567	0.000
z	0.000	0.000	1.412

<r²>	119.067
(<r²>)^1/2	10.912

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

using model chemistry: M06-2X/STO-3G

States and conformations

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