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	hartrees
Energy at 0K	-229.347050
Energy at 298.15K	-229.349595
HF Energy	-228.612234
Nuclear repulsion energy	141.060391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3334	54.52
2	A'	3201	3070	5.55
3	A'	3067	2941	0.88
4	A'	2098	2012	46.12
5	A'	1692	1623	130.57
6	A'	1451	1392	16.50
7	A'	1375	1319	39.28
8	A'	1219	1169	127.83
9	A'	985	944	18.94
10	A'	750	720	17.32
11	A'	618	593	45.20
12	A'	565	542	4.04
13	A'	425	408	2.02
14	A'	145	139	4.14
15	A"	3155	3026	3.13
16	A"	1462	1402	8.89
17	A"	1026	984	3.72
18	A"	611	586	38.77
19	A"	553	530	2.06
20	A"	187	180	0.55
21	A"	137	131	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.492	0.747	0.000
C2	0.000	0.506	0.000
O3	-0.835	1.411	0.000
C4	-0.415	-0.905	0.000
C5	-0.723	-2.102	0.000
H6	1.691	1.827	0.000
H7	1.940	0.272	0.888
H8	1.940	0.272	-0.888
H9	-1.022	-3.134	0.000

	C1	C2	O3	C4	C5	H6	H7	H8	H9
C1		1.5117	2.4197	2.5231	3.6087	1.0977	1.1020	1.1020	4.6248
C2	1.5117		1.2313	1.4700	2.7056	2.1460	2.1463	2.1463	3.7805
O3	2.4197	1.2313		2.3532	3.5143	2.5598	3.1280	3.1280	4.5487
C4	2.5231	1.4700	2.3532		1.2360	3.4491	2.7784	2.7784	2.3107
C5	3.6087	2.7056	3.5143	1.2360		4.6108	3.6761	3.6761	1.0750
H6	1.0977	2.1460	2.5598	3.4491	4.6108		1.8075	1.8075	5.6545
H7	1.1020	2.1463	3.1280	2.7784	3.6761	1.8075		1.7755	4.6008
H8	1.1020	2.1463	3.1280	2.7784	3.6761	1.8075	1.7755		4.6008
H9	4.6248	3.7805	4.5487	2.3107	1.0750	5.6545	4.6008	4.6008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	123.479	C1	C2	C4	115.597
C2	C1	H6	109.638	C2	C1	H7	109.407
C2	C1	H8	109.407	C2	C4	C5	178.016
O3	C2	C4	120.924	C4	C5	H9	178.214
H6	C1	H7	110.512	H6	C1	H8	110.512
H7	C1	H8	107.324

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

using model chemistry: MP2/aug-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: MP2/aug-cc-pVDZ

States and conformations

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