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	hartrees
Energy at 0K	-192.687791
Energy at 298.15K	-192.694273
HF Energy	-191.959641
Nuclear repulsion energy	120.929639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3622	36.76
2	A'	3346	3144	3.29
3	A'	3240	3045	6.15
4	A'	3233	3039	3.84
5	A'	3122	2934	8.80
6	A'	1756	1650	109.02
7	A'	1530	1438	8.22
8	A'	1482	1393	0.62
9	A'	1442	1355	40.43
10	A'	1399	1315	3.62
11	A'	1228	1154	142.81
12	A'	1045	982	27.13
13	A'	998	938	5.48
14	A'	887	834	5.21
15	A'	482	453	18.18
16	A'	407	383	1.30
17	A"	3205	3012	6.02
18	A"	1514	1423	7.16
19	A"	1093	1027	0.88
20	A"	823	773	61.08
21	A"	751	706	0.74
22	A"	519	488	0.88
23	A"	457	430	105.67
24	A"	193	181	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.871	-1.110	0.000
C2	0.000	0.097	0.000
C3	0.437	1.357	0.000
O4	-1.312	-0.262	0.000
H5	1.922	-0.835	0.000
H6	0.661	-1.720	0.878
H7	0.661	-1.720	-0.878
H8	1.493	1.566	0.000
H9	-0.243	2.198	0.000
H10	-1.842	0.541	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4890	2.5049	2.3423	1.0862	1.0895	1.0895	2.7474	3.4903	3.1763
C2	1.4890		1.3329	1.3605	2.1361	2.1241	2.1241	2.0941	2.1141	1.8949
C3	2.5049	1.3329		2.3829	2.6477	3.2076	3.2076	1.0768	1.0811	2.4204
O4	2.3423	1.3605	2.3829		3.2844	2.6060	2.6060	3.3480	2.6817	0.9621
H5	1.0862	2.1361	2.6477	3.2844		1.7730	1.7730	2.4391	3.7261	4.0077
H6	1.0895	2.1241	3.2076	2.6060	1.7730		1.7560	3.5016	4.1154	3.4858
H7	1.0895	2.1241	3.2076	2.6060	1.7730	1.7560		3.5016	4.1154	3.4858
H8	2.7474	2.0941	1.0768	3.3480	2.4391	3.5016	3.5016		1.8472	3.4889
H9	3.4903	2.1141	1.0811	2.6817	3.7261	4.1154	4.1154	1.8472		2.3024
H10	3.1763	1.8949	2.4204	0.9621	4.0077	3.4858	3.4858	3.4889	2.3024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.076	C1	C2	O4	110.490
C2	C1	H5	111.133	C2	C1	H6	109.958
C2	C1	H7	109.958	C2	C3	H8	120.324
C2	C3	H9	121.928	C2	O4	H10	108.113
C3	C2	O4	124.434	H5	C1	H6	109.161
H5	C1	H7	109.161	H6	C1	H7	107.387
H8	C3	H9	117.749

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

using model chemistry: MP2=FULL/6-31G(2df,p)

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: MP2=FULL/6-31G(2df,p)

States and conformations

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