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	hartrees
Energy at 0K	-190.336115
Energy at 298.15K	-190.342212
HF Energy	-190.260462
Nuclear repulsion energy	117.858867

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3801	3801	25.00
2	A'	3600	3600	0.66
3	A'	3539	3539	0.18
4	A'	3440	3440	19.36
5	A'	3351	3351	0.46
6	A'	1856	1856	50.60
7	A'	1697	1697	6.36
8	A'	1623	1623	0.05
9	A'	1579	1579	13.57
10	A'	1554	1554	4.97
11	A'	1356	1356	59.93
12	A'	1105	1105	5.64
13	A'	1055	1055	6.80
14	A'	902	902	1.29
15	A'	469	469	10.20
16	A'	395	395	1.51
17	A"	3510	3510	0.36
18	A"	1687	1687	2.97
19	A"	1171	1171	2.92
20	A"	867	867	30.41
21	A"	767	767	0.33
22	A"	530	530	63.51
23	A"	489	489	18.57
24	A"	111	111	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	-1.153	0.000
C2	0.000	0.103	0.000
C3	0.468	1.368	0.000
O4	-1.370	-0.246	0.000
H5	1.950	-0.866	0.000
H6	0.686	-1.768	0.891
H7	0.686	-1.768	-0.891
H8	1.539	1.573	0.000
H9	-0.208	2.228	0.000
H10	-1.838	0.660	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5383	2.5559	2.4339	1.0986	1.1016	1.1016	2.8021	3.5542	3.2745
C2	1.5383		1.3494	1.4132	2.1769	2.1825	2.1825	2.1284	2.1355	1.9203
C3	2.5559	1.3494		2.4456	2.6808	3.2677	3.2677	1.0905	1.0935	2.4114
O4	2.4339	1.4132	2.4456		3.3766	2.7084	2.7084	3.4303	2.7328	1.0201
H5	1.0986	2.1769	2.6808	3.3766		1.7901	1.7901	2.4732	3.7719	4.0831
H6	1.1016	2.1825	3.2677	2.7084	1.7901		1.7814	3.5615	4.1906	3.6138
H7	1.1016	2.1825	3.2677	2.7084	1.7901	1.7814		3.5615	4.1906	3.6138
H8	2.8021	2.1284	1.0905	3.4303	2.4732	3.5615	3.5615		1.8657	3.4974
H9	3.5542	2.1355	1.0935	2.7328	3.7719	4.1906	4.1906	1.8657		2.2608
H10	3.2745	1.9203	2.4114	1.0201	4.0831	3.6138	3.6138	3.4974	2.2608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.405	C1	C2	O4	111.037
C2	C1	H5	110.176	C2	C1	H6	110.443
C2	C1	H7	110.443	C2	C3	H8	121.106
C2	C3	H9	121.540	C2	O4	H10	103.027
C3	C2	O4	124.558	H5	C1	H6	108.907
H5	C1	H7	108.907	H6	C1	H7	107.909
H8	C3	H9	117.354

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

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

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