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	hartrees
Energy at 0K	-229.321450
Energy at 298.15K	-229.324025
HF Energy	-228.583802
Nuclear repulsion energy	141.552610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3465	3334
2	A'	3176	3056
3	A'	3060	2944
4	A'	2163	2081
5	A'	1763	1696
6	A'	1511	1454
7	A'	1432	1378
8	A'	1242	1195
9	A'	1010	971
10	A'	751	723
11	A'	598	576
12	A'	557	536
13	A'	437	420
14	A'	166	160
15	A"	3132	3013
16	A"	1511	1453
17	A"	1064	1024
18	A"	615	592
19	A"	563	542
20	A"	223	215
21	A"	117	113

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	0.759	0.000
C2	0.000	0.500	0.000
O3	-0.841	1.393	0.000
C4	-0.404	-0.912	0.000
C5	-0.723	-2.090	0.000
H6	1.667	1.840	0.000
H7	1.950	0.301	0.886
H8	1.950	0.301	-0.886
H9	-1.023	-3.119	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5126	2.4151	2.5265	3.6081	1.0945	1.0985	1.0985	4.6212
C2	1.5126		1.2263	1.4687	2.6889	2.1385	2.1511	2.1511	3.7602
O3	2.4151	1.2263		2.3459	3.4848	2.5466	3.1248	3.1248	4.5150
C4	2.5265	1.4687	2.3459		1.2203	3.4440	2.7925	2.7925	2.2915
C5	3.6081	2.6889	3.4848	1.2203		4.5994	3.6941	3.6941	1.0713
H6	1.0945	2.1385	2.5466	3.4440	4.5994		1.7982	1.7982	5.6408
H7	1.0985	2.1511	3.1248	2.7925	3.6941	1.7982		1.7715	4.6168
H8	1.0985	2.1511	3.1248	2.7925	3.6941	1.7982	1.7715		4.6168
H9	4.6212	3.7602	4.5150	2.2915	1.0713	5.6408	4.6168	4.6168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.378	C1	C2	C4	115.858
C2	C1	H6	109.165	C2	C1	H7	109.925
C2	C1	H8	109.925	C2	C4	C5	179.178
O3	C2	C4	120.764	C4	C5	H9	178.894
H6	C1	H7	110.164	H6	C1	H8	110.164
H7	C1	H8	107.482

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

using model chemistry: CCSD(T)/6-31G*

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: CCSD(T)/6-31G*

States and conformations

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