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	hartrees
Energy at 0K	-40.526121
Energy at 298.15K	-40.528770
HF Energy	-39.876038
Nuclear repulsion energy	72.435738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3307	48.71
2	A'	3223	3059	10.92
3	A'	3092	2935	3.39
4	A'	2101	1994	55.85
5	A'	1725	1638	129.53
6	A'	1487	1412	17.24
7	A'	1429	1356	37.55
8	A'	1229	1167	142.69
9	A'	1005	954	20.40
10	A'	749	711	19.61
11	A'	668	634	65.22
12	A'	559	531	8.00
13	A'	423	402	1.04
14	A'	129	122	3.24
15	A"	3191	3029	10.33
16	A"	1498	1422	12.54
17	A"	1058	1005	5.26
18	A"	681	647	65.20
19	A"	590	560	0.23
20	A"	248	235	0.78
21	A"	135	128	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.756	0.000
C2	0.000	0.516	0.000
O3	-0.845	1.426	0.000
C4	-0.409	-0.914	0.000
C5	-0.736	-2.132	0.000
H6	1.711	1.838	0.000
H7	1.953	0.280	0.891
H8	1.953	0.280	-0.891
H9	-1.032	-3.165	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5261	2.4457	2.5413	3.6570	1.1010	1.1039	1.1039	4.6720
C2	1.5261		1.2414	1.4874	2.7490	2.1616	2.1598	2.1598	3.8240
O3	2.4457	1.2414		2.3799	3.5597	2.5886	3.1522	3.1522	4.5951
C4	2.5413	1.4874	2.3799		1.2617	3.4732	2.7925	2.7925	2.3365
C5	3.6570	2.7490	3.5597	1.2617		4.6636	3.7211	3.7211	1.0750
H6	1.1010	2.1616	2.5886	3.4732	4.6636		1.8107	1.8107	5.7061
H7	1.1039	2.1598	3.1522	2.7925	3.7211	1.8107		1.7811	4.6456
H8	1.1039	2.1598	3.1522	2.7925	3.7211	1.8107	1.7811		4.6456
H9	4.6720	3.8240	4.5951	2.3365	1.0750	5.7061	4.6456	4.6456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.868	C1	C2	C4	114.975
C2	C1	H6	109.675	C2	C1	H7	109.366
C2	C1	H8	109.366	C2	C4	C5	179.098
O3	C2	C4	121.157	C4	C5	H9	179.040
H6	C1	H7	110.416	H6	C1	H8	110.416
H7	C1	H8	107.564

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

using model chemistry: MP2/CEP-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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All results from a given calculation for CH3COCCH (3-butyn-2-one)

using model chemistry: MP2/CEP-31G*

States and conformations

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