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	hartrees
Energy at 0K	-227.740986
Energy at 298.15K	-227.744123
HF Energy	-227.310199
Nuclear repulsion energy	141.914814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3543	3300	39.66
2	A'	3228	3007	7.44
3	A'	3130	2916	0.91
4	A'	2291	2135	44.88
5	A'	1795	1672	82.74
6	A'	1579	1471	16.89
7	A'	1503	1400	27.36
8	A'	1242	1157	133.33
9	A'	1042	970	44.27
10	A'	819	763	38.15
11	A'	740	690	14.27
12	A'	651	606	26.32
13	A'	451	420	1.92
14	A'	201	187	3.74
15	A"	3192	2973	5.12
16	A"	1591	1482	11.93
17	A"	1137	1059	6.69
18	A"	833	776	30.83
19	A"	678	631	12.89
20	A"	288	268	3.51
21	A"	150	140	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	0.735	0.000
C2	0.000	0.497	0.000
O3	-0.832	1.402	0.000
C4	-0.385	-0.919	0.000
C5	-0.758	-2.062	0.000
H6	1.694	1.807	0.000
H7	1.945	0.276	0.885
H8	1.945	0.276	-0.885
H9	-1.064	-3.078	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5175	2.4237	2.5070	3.5942	1.0889	1.0924	1.0924	4.5946
C2	1.5175		1.2291	1.4668	2.6688	2.1412	2.1484	2.1484	3.7297
O3	2.4237	1.2291		2.3628	3.4649	2.5576	3.1243	3.1243	4.4856
C4	2.5070	1.4668	2.3628		1.2028	3.4278	2.7645	2.7645	2.2636
C5	3.5942	2.6688	3.4649	1.2028		4.5803	3.6820	3.6820	1.0608
H6	1.0889	2.1412	2.5576	3.4278	4.5803		1.7858	1.7858	5.6095
H7	1.0924	2.1484	3.1243	2.7645	3.6820	1.7858		1.7696	4.5924
H8	1.0924	2.1484	3.1243	2.7645	3.6820	1.7858	1.7696		4.5924
H9	4.5946	3.7297	4.4856	2.2636	1.0608	5.6095	4.5924	4.5924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.529	C1	C2	C4	114.288
C2	C1	H6	109.370	C2	C1	H7	109.734
C2	C1	H8	109.734	C2	C4	C5	177.213
O3	C2	C4	122.183	C4	C5	H9	178.789
H6	C1	H7	109.905	H6	C1	H8	109.905
H7	C1	H8	108.178

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

using model chemistry: CID/3-21G

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/3-21G

States and conformations

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