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	hartrees
Energy at 0K	-229.367459
Energy at 298.15K	-229.370136
HF Energy	-228.601637
Nuclear repulsion energy	140.839051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3449	3288
2	A'	3175	3026
3	A'	3052	2909
4	A'	2125	2025
5	A'	1761	1679
6	A'	1453	1385
7	A'	1383	1318
8	A'	1210	1153
9	A'	983	937
10	A'	740	705
11	A'	619	590
12	A'	570	543
13	A'	428	408
14	A'	162	154
15	A"	3137	2989
16	A"	1462	1393
17	A"	1033	985
18	A"	662	631
19	A"	579	552
20	A"	233	222
21	A"	137	131

Atom	x (Å)	y (Å)	z (Å)
C1	1.502	0.747	0.000
C2	0.000	0.512	0.000
O3	-0.829	1.409	0.000
C4	-0.415	-0.912	0.000
C5	-0.742	-2.100	0.000
H6	1.706	1.831	0.000
H7	1.953	0.272	0.892
H8	1.953	0.272	-0.892
H9	-1.048	-3.135	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5203	2.4237	2.5349	3.6248	1.1026	1.1064	1.1064	4.6451
C2	1.5203		1.2219	1.4830	2.7151	2.1564	2.1601	2.1601	3.7950
O3	2.4237	1.2219		2.3578	3.5101	2.5706	3.1351	3.1351	4.5499
C4	2.5349	1.4830	2.3578		1.2322	3.4669	2.7934	2.7934	2.3120
C5	3.6248	2.7151	3.5101	1.2322		4.6304	3.6992	3.6992	1.0800
H6	1.1026	2.1564	2.5706	3.4669	4.6304		1.8121	1.8121	5.6787
H7	1.1064	2.1601	3.1351	2.7934	3.6992	1.8121		1.7839	4.6276
H8	1.1064	2.1601	3.1351	2.7934	3.6992	1.8121	1.7839		4.6276
H9	4.6451	3.7950	4.5499	2.3120	1.0800	5.6787	4.6276	4.6276

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.859	C1	C2	C4	115.134
C2	C1	H6	109.577	C2	C1	H7	109.647
C2	C1	H8	109.647	C2	C4	C5	179.158
O3	C2	C4	121.008	C4	C5	H9	178.927
H6	C1	H7	110.244	H6	C1	H8	110.244
H7	C1	H8	107.453

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

using model chemistry: QCISD(T)/cc-pVDZ

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: QCISD(T)/cc-pVDZ

States and conformations

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