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	hartrees
Energy at 0K	-229.394041
Energy at 298.15K	-229.397061
HF Energy	-228.671164
Nuclear repulsion energy	143.884265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3574	3302	53.97
2	A'	3275	3026	6.28
3	A'	3156	2917	0.66
4	A'	2309	2134	53.67
5	A'	1913	1767	232.29
6	A'	1537	1421	15.40
7	A'	1473	1361	35.92
8	A'	1278	1180	143.39
9	A'	1040	961	22.08
10	A'	780	721	18.21
11	A'	763	705	39.89
12	A'	633	585	16.82
13	A'	460	425	2.78
14	A'	188	173	5.06
15	A"	3229	2984	3.78
16	A"	1545	1428	9.46
17	A"	1103	1019	6.04
18	A"	810	748	33.29
19	A"	626	579	8.30
20	A"	251	232	1.51
21	A"	140	130	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.483	0.717	0.000
C2	0.000	0.502	0.000
O3	-0.797	1.388	0.000
C4	-0.428	-0.896	0.000
C5	-0.742	-2.043	0.000
H6	1.696	1.775	0.000
H7	1.919	0.246	0.873
H8	1.919	0.246	-0.873
H9	-1.039	-3.057	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.4990	2.3767	2.5013	3.5459	1.0790	1.0834	1.0834	4.5398
C2	1.4990		1.1920	1.4614	2.6507	2.1213	2.1236	2.1236	3.7073
O3	2.3767	1.1920		2.3135	3.4318	2.5229	3.0726	3.0726	4.4522
C4	2.5013	1.4614	2.3135		1.1896	3.4128	2.7523	2.7523	2.2462
C5	3.5459	2.6507	3.4318	1.1896		4.5305	3.6172	3.6172	1.0567
H6	1.0790	2.1213	2.5229	3.4128	4.5305		1.7746	1.7746	5.5528
H7	1.0834	2.1236	3.0726	2.7523	3.6172	1.7746		1.7458	4.5192
H8	1.0834	2.1236	3.0726	2.7523	3.6172	1.7746	1.7458		4.5192
H9	4.5398	3.7073	4.4522	2.2462	1.0567	5.5528	4.5192	4.5192

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.657	C1	C2	C4	115.317
C2	C1	H6	109.666	C2	C1	H7	109.586
C2	C1	H8	109.586	C2	C4	C5	178.265
O3	C2	C4	121.025	C4	C5	H9	179.003
H6	C1	H7	110.304	H6	C1	H8	110.304
H7	C1	H8	107.361

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

using model chemistry: CID/6-311+G(3df,2p)

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: CID/6-311+G(3df,2p)

States and conformations

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