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	hartrees
Energy at 0K	-229.464061
Energy at 298.15K	-229.466928
HF Energy	-228.637772
Nuclear repulsion energy	142.649620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3501	41.75
2	A'	3201	3201	6.90
3	A'	3086	3086	1.09
4	A'	2247	2247	51.00
5	A'	1867	1867	155.35
6	A'	1506	1506	16.62
7	A'	1440	1440	48.36
8	A'	1250	1250	139.21
9	A'	1021	1021	18.34
10	A'	764	764	17.33
11	A'	670	670	46.18
12	A'	615	615	12.66
13	A'	453	453	2.04
14	A'	183	183	3.70
15	A"	3159	3159	5.77
16	A"	1505	1505	12.27
17	A"	1074	1074	5.37
18	A"	689	689	38.63
19	A"	612	612	2.69
20	A"	259	259	1.59
21	A"	134	134	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.493	0.725	0.000
C2	0.000	0.505	0.000
O3	-0.806	1.398	0.000
C4	-0.431	-0.900	0.000
C5	-0.743	-2.065	0.000
H6	1.699	1.795	0.000
H7	1.940	0.257	0.881
H8	1.940	0.257	-0.881
H9	-1.046	-3.086	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5090	2.3954	2.5185	3.5753	1.0897	1.0937	1.0937	4.5794
C2	1.5090		1.2031	1.4698	2.6748	2.1336	2.1454	2.1454	3.7400
O3	2.3954	1.2031		2.3289	3.4632	2.5366	3.1020	3.1020	4.4902
C4	2.5185	1.4698	2.3289		1.2053	3.4356	2.7814	2.7814	2.2704
C5	3.5753	2.6748	3.4632	1.2053		4.5676	3.6556	3.6556	1.0652
H6	1.0897	2.1336	2.5366	3.4356	4.5676		1.7896	1.7896	5.6002
H7	1.0937	2.1454	3.1020	2.7814	3.6556	1.7896		1.7618	4.5678
H8	1.0937	2.1454	3.1020	2.7814	3.6556	1.7896	1.7618		4.5678
H9	4.5794	3.7400	4.4902	2.2704	1.0652	5.6002	4.5678	4.5678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.672	C1	C2	C4	115.437
C2	C1	H6	109.310	C2	C1	H7	110.010
C2	C1	H8	110.010	C2	C4	C5	177.982
O3	C2	C4	120.892	C4	C5	H9	178.491
H6	C1	H7	110.094	H6	C1	H8	110.094
H7	C1	H8	107.304

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

using model chemistry: MP3=FULL/6-311G*

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: MP3=FULL/6-311G*

States and conformations

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