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	hartrees
Energy at 0K	-229.591357
Energy at 298.15K	-229.594072
HF Energy	-228.669673
Nuclear repulsion energy	142.192852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3459	3281
2	A'	3161	2998
3	A'	3045	2889
4	A'	2140	2030
5	A'	1750	1660
6	A'	1470	1394
7	A'	1392	1320
8	A'	1215	1153
9	A'	986	935
10	A'	741	703
11	A'	636	604
12	A'	586	555
13	A'	432	410
14	A'	168	159
15	A"	3117	2957
16	A"	1478	1402
17	A"	1043	989
18	A"	683	648
19	A"	582	552
20	A"	230	218
21	A"	128	122

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.734	0.000
C2	0.000	0.504	0.000
O3	-0.821	1.401	0.000
C4	-0.418	-0.903	0.000
C5	-0.735	-2.075	0.000
H6	1.697	1.802	0.000
H7	1.935	0.262	0.880
H8	1.935	0.262	-0.880
H9	-1.037	-3.095	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5096	2.4072	2.5151	3.5839	1.0882	1.0923	1.0923	4.5884
C2	1.5096		1.2158	1.4678	2.6813	2.1366	2.1394	2.1394	3.7453
O3	2.4072	1.2158		2.3390	3.4767	2.5496	3.1091	3.1091	4.5009
C4	2.5151	1.4678	2.3390		1.2137	3.4338	2.7688	2.7688	2.2776
C5	3.5839	2.6813	3.4767	1.2137		4.5764	3.6551	3.6551	1.0641
H6	1.0882	2.1366	2.5496	3.4338	4.5764		1.7901	1.7901	5.6087
H7	1.0923	2.1394	3.1091	2.7688	3.6551	1.7901		1.7599	4.5689
H8	1.0923	2.1394	3.1091	2.7688	3.6551	1.7901	1.7599		4.5689
H9	4.5884	3.7453	4.5009	2.2776	1.0641	5.6087	4.5689	4.5689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.721	C1	C2	C4	115.281
C2	C1	H6	109.600	C2	C1	H7	109.577
C2	C1	H8	109.577	C2	C4	C5	178.599
O3	C2	C4	120.999	C4	C5	H9	178.611
H6	C1	H7	110.359	H6	C1	H8	110.359
H7	C1	H8	107.335

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

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

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-pVTZ

States and conformations

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