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	hartrees
Energy at 0K	-229.540651
Energy at 298.15K	-229.543518
HF Energy	-228.672385
Nuclear repulsion energy	143.006746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3515	3320	49.58
2	A'	3206	3029	5.68
3	A'	3089	2918	0.75
4	A'	2251	2126	46.94
5	A'	1857	1754	164.25
6	A'	1487	1405	13.56
7	A'	1416	1337	38.24
8	A'	1241	1172	136.96
9	A'	1007	952	19.60
10	A'	761	718	16.00
11	A'	692	654	40.12
12	A'	610	577	13.19
13	A'	444	420	2.46
14	A'	178	168	4.02
15	A"	3161	2986	3.86
16	A"	1495	1412	8.91
17	A"	1063	1004	4.70
18	A"	728	688	34.96
19	A"	602	569	4.41
20	A"	246	232	1.29
21	A"	134	127	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	0.721	0.000
C2	0.000	0.504	0.000
O3	-0.804	1.398	0.000
C4	-0.430	-0.898	0.000
C5	-0.741	-2.058	0.000
H6	1.702	1.785	0.000
H7	1.928	0.248	0.877
H8	1.928	0.248	-0.877
H9	-1.039	-3.076	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5051	2.3912	2.5108	3.5638	1.0847	1.0890	1.0890	4.5619
C2	1.5051		1.2025	1.4664	2.6673	2.1301	2.1339	2.1339	3.7278
O3	2.3912	1.2025		2.3265	3.4570	2.5357	3.0917	3.0917	4.4805
C4	2.5108	1.4664	2.3265		1.2013	3.4266	2.7643	2.7643	2.2617
C5	3.5638	2.6673	3.4570	1.2013		4.5539	3.6348	3.6348	1.0605
H6	1.0847	2.1301	2.5357	3.4266	4.5539		1.7842	1.7842	5.5804
H7	1.0890	2.1339	3.0917	2.7643	3.6348	1.7842		1.7538	4.5409
H8	1.0890	2.1339	3.0917	2.7643	3.6348	1.7842	1.7538		4.5409
H9	4.5619	3.7278	4.4805	2.2617	1.0605	5.5804	4.5409	4.5409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.664	C1	C2	C4	115.332
C2	C1	H6	109.606	C2	C1	H7	109.642
C2	C1	H8	109.642	C2	C4	C5	177.995
O3	C2	C4	121.004	C4	C5	H9	178.731
H6	C1	H7	110.328	H6	C1	H8	110.328
H7	C1	H8	107.261

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

using model chemistry: MP3/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: MP3/cc-pVTZ

States and conformations

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