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	hartrees
Energy at 0K	-226.675362
Energy at 298.15K
HF Energy	-226.559703
Nuclear repulsion energy	138.935294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3704	3704	110.81
2	A'	3537	3537	0.20
3	A'	3347	3347	1.17
4	A'	2300	2300	82.32
5	A'	1763	1763	19.33
6	A'	1676	1676	10.41
7	A'	1555	1555	2.65
8	A'	1246	1246	120.99
9	A'	1061	1061	22.00
10	A'	755	755	14.04
11	A'	751	751	15.71
12	A'	606	606	6.81
13	A'	420	420	1.08
14	A'	170	170	1.27
15	A"	3517	3517	0.04
16	A"	1679	1679	4.48
17	A"	1119	1119	4.51
18	A"	767	767	13.25
19	A"	591	591	1.10
20	A"	247	247	0.68
21	A"	129	129	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.551	0.705	0.000
C2	0.000	0.508	0.000
O3	-0.822	1.464	0.000
C4	-0.437	-0.930	0.000
C5	-0.794	-2.089	0.000
H6	1.789	1.779	0.000
H7	1.988	0.232	0.892
H8	1.988	0.232	-0.892
H9	-1.112	-3.121	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5631	2.4908	2.5735	3.6475	1.0996	1.1010	1.1010	4.6617
C2	1.5631		1.2608	1.5025	2.7155	2.1945	2.1968	2.1968	3.7955
O3	2.4908	1.2608		2.4246	3.5531	2.6297	3.1955	3.1955	4.5943
C4	2.5735	1.5025	2.4246		1.2129	3.5057	2.8332	2.8332	2.2930
C5	3.6475	2.7155	3.5531	1.2129		4.6509	3.7315	3.7315	1.0801
H6	1.0996	2.1945	2.6297	3.5057	4.6509		1.7969	1.7969	5.6943
H7	1.1010	2.1968	3.1955	2.8332	3.7315	1.7969		1.7849	4.6533
H8	1.1010	2.1968	3.1955	2.8332	3.7315	1.7969	1.7849		4.6533
H9	4.6617	3.7955	4.5943	2.2930	1.0801	5.6943	4.6533	4.6533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.423	C1	C2	C4	114.151
C2	C1	H6	109.780	C2	C1	H7	109.885
C2	C1	H8	109.885	C2	C4	C5	179.763
O3	C2	C4	122.427	C4	C5	H9	179.994
H6	C1	H7	109.478	H6	C1	H8	109.478
H7	C1	H8	108.312

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: B2PLYP=FULLultrafine/STO-3G

States and conformations

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