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	hartrees
Energy at 0K	-229.895791
Energy at 298.15K	-229.898289
HF Energy	-229.895791
Nuclear repulsion energy	141.069501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3379	39.22
2	A'	3084	3059	9.85
3	A'	2973	2949	1.99
4	A'	2129	2112	49.08
5	A'	1678	1664	141.03
6	A'	1453	1441	16.67
7	A'	1366	1355	23.42
8	A'	1175	1166	146.25
9	A'	953	945	39.34
10	A'	720	714	9.65
11	A'	585	580	26.05
12	A'	548	543	25.49
13	A'	422	418	3.11
14	A'	164	163	3.43
15	A"	3028	3004	8.25
16	A"	1458	1447	7.98
17	A"	1021	1013	5.33
18	A"	628	623	34.33
19	A"	570	566	0.08
20	A"	232	230	0.48
21	A"	103	102	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.760	0.000
C2	0.000	0.494	0.000
O3	-0.844	1.393	0.000
C4	-0.401	-0.913	0.000
C5	-0.739	-2.087	0.000
H6	1.683	1.844	0.000
H7	1.974	0.300	0.887
H8	1.974	0.300	-0.887
H9	-1.062	-3.111	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5272	2.4317	2.5357	3.6241	1.0992	1.1043	1.1043	4.6438
C2	1.5272		1.2331	1.4634	2.6846	2.1576	2.1731	2.1731	3.7577
O3	2.4317	1.2331		2.3485	3.4816	2.5666	3.1501	3.1501	4.5089
C4	2.5357	1.4634	2.3485		1.2211	3.4567	2.8113	2.8113	2.2944
C5	3.6241	2.6846	3.4816	1.2211		4.6173	3.7211	3.7211	1.0735
H6	1.0992	2.1576	2.5666	3.4567	4.6173		1.8046	1.8046	5.6644
H7	1.1043	2.1731	3.1501	2.8113	3.7211	1.8046		1.7743	4.6519
H8	1.1043	2.1731	3.1501	2.8113	3.7211	1.8046	1.7743		4.6519
H9	4.6438	3.7577	4.5089	2.2944	1.0735	5.6644	4.6519	4.6519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.160	C1	C2	C4	115.945
C2	C1	H6	109.388	C2	C1	H7	110.301
C2	C1	H8	110.301	C2	C4	C5	179.876
O3	C2	C4	120.895	C4	C5	H9	178.510
H6	C1	H7	109.960	H6	C1	H8	109.960
H7	C1	H8	106.904

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

using model chemistry: BLYP/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	-0.481
2	C	0.272
3	O	-0.382
4	C	0.377
5	C	-0.460
6	H	0.167
7	H	0.166
8	H	0.166
9	H	0.178

	x	y	z	Total
	1.832	-2.166	0.000	2.837
CHELPG
AIM
ESP

	x	y	z
x	5.574	1.091	0.000
y	1.091	9.343	0.000
z	0.000	0.000	3.448

<r²>	118.958
(<r²>)^1/2	10.907

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

using model chemistry: BLYP/6-31G*

States and conformations

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