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	hartrees
Energy at 0K	-192.596221
Energy at 298.15K	-192.602651
HF Energy	-191.952714
Nuclear repulsion energy	119.933934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3664	31.24
2	A'	3317	3119	8.38
3	A'	3213	3021	11.70
4	A'	3210	3018	5.71
5	A'	3099	2914	16.78
6	A'	1781	1674	123.27
7	A'	1498	1408	3.97
8	A'	1477	1389	1.25
9	A'	1438	1352	50.47
10	A'	1393	1309	0.68
11	A'	1253	1179	150.20
12	A'	1034	973	25.32
13	A'	993	934	6.76
14	A'	884	832	6.51
15	A'	478	450	19.13
16	A'	406	382	1.18
17	A"	3174	2985	12.89
18	A"	1477	1389	6.82
19	A"	1077	1013	0.30
20	A"	811	763	61.25
21	A"	737	693	2.33
22	A"	507	476	0.21
23	A"	436	410	109.76
24	A"	183	172	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.849	-1.144	0.000
C2	0.000	0.096	0.000
C3	0.477	1.355	0.000
O4	-1.330	-0.224	0.000
H5	1.918	-0.892	0.000
H6	0.620	-1.756	0.888
H7	0.620	-1.756	-0.888
H8	1.551	1.538	0.000
H9	-0.192	2.221	0.000
H10	-1.828	0.600	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5029	2.5262	2.3647	1.0985	1.1023	1.1023	2.7722	3.5221	3.1951
C2	1.5029		1.3455	1.3680	2.1576	2.1453	2.1453	2.1174	2.1332	1.8965
C3	2.5262	1.3455		2.3992	2.6693	3.2376	3.2376	1.0901	1.0942	2.4250
O4	2.3647	1.3680	2.3992		3.3157	2.6334	2.6334	3.3771	2.6970	0.9637
H5	1.0985	2.1576	2.6693	3.3157		1.7942	1.7942	2.4574	3.7606	4.0325
H6	1.1023	2.1453	3.2376	2.6334	1.7942		1.7764	3.5357	4.1545	3.5118
H7	1.1023	2.1453	3.2376	2.6334	1.7942	1.7764		3.5357	4.1545	3.5118
H8	2.7722	2.1174	1.0901	3.3771	2.4574	3.5357	3.5357		1.8721	3.5069
H9	3.5221	2.1332	1.0942	2.6970	3.7606	4.1545	4.1545	1.8721		2.3029
H10	3.1951	1.8965	2.4250	0.9637	4.0325	3.5118	3.5118	3.5069	2.3029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.880	C1	C2	O4	110.822
C2	C1	H5	111.121	C2	C1	H6	109.915
C2	C1	H7	109.915	C2	C3	H8	120.412
C2	C3	H9	121.604	C2	O4	H10	107.583
C3	C2	O4	124.298	H5	C1	H6	109.220
H5	C1	H7	109.220	H6	C1	H7	107.367
H8	C3	H9	117.984

All results from a given calculation for C₃H₆O (Acetone enol)

using model chemistry: MP3=FULL/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 C3H6O (Acetone enol)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₃H₆O (Acetone enol)