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	hartrees
Energy at 0K	-192.981605
Energy at 298.15K	-192.988050
HF Energy	-192.745341
Nuclear repulsion energy	120.640749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3834	3834	28.24
2	A'	3293	3293	6.88
3	A'	3191	3191	3.47
4	A'	3185	3185	12.56
5	A'	3077	3077	14.61
6	A'	1739	1739	126.40
7	A'	1513	1513	6.33
8	A'	1472	1472	1.39
9	A'	1431	1431	32.41
10	A'	1388	1388	5.95
11	A'	1221	1221	139.27
12	A'	1035	1035	30.82
13	A'	993	993	8.24
14	A'	874	874	4.31
15	A'	482	482	18.16
16	A'	407	407	1.31
17	A"	3140	3140	11.59
18	A"	1494	1494	6.29
19	A"	1085	1085	0.77
20	A"	816	816	59.89
21	A"	741	741	1.02
22	A"	515	515	1.49
23	A"	451	451	101.69
24	A"	185	185	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.882	-1.108	0.000
C2	0.000	0.098	0.000
C3	0.426	1.362	0.000
O4	-1.314	-0.269	0.000
H5	1.933	-0.823	0.000
H6	0.680	-1.724	0.879
H7	0.680	-1.724	-0.879
H8	1.482	1.584	0.000
H9	-0.261	2.198	0.000
H10	-1.853	0.529	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4943	2.5115	2.3515	1.0881	1.0923	1.0923	2.7578	3.4985	3.1874
C2	1.4943		1.3338	1.3643	2.1407	2.1338	2.1338	2.0986	2.1165	1.9021
C3	2.5115	1.3338		2.3847	2.6535	3.2182	3.2182	1.0786	1.0829	2.4264
O4	2.3515	1.3643	2.3847		3.2937	2.6203	2.6203	3.3539	2.6821	0.9622
H5	1.0881	2.1407	2.6535	3.2937		1.7759	1.7759	2.4486	3.7336	4.0193
H6	1.0923	2.1338	3.2182	2.6203	1.7759		1.7584	3.5151	4.1279	3.5014
H7	1.0923	2.1338	3.2182	2.6203	1.7759	1.7584		3.5151	4.1279	3.5014
H8	2.7578	2.0986	1.0786	3.3539	2.4486	3.5151	3.5151		1.8482	3.4974
H9	3.4985	2.1165	1.0829	2.6821	3.7336	4.1279	4.1279	1.8482		2.3064
H10	3.1874	1.9021	2.4264	0.9622	4.0193	3.5014	3.5014	3.4974	2.3064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.161	C1	C2	O4	110.615
C2	C1	H5	111.007	C2	C1	H6	110.198
C2	C1	H7	110.198	C2	C3	H8	120.527
C2	C3	H9	121.939	C2	O4	H10	108.449
C3	C2	O4	124.224	H5	C1	H6	109.072
H5	C1	H7	109.072	H6	C1	H7	107.203
H8	C3	H9	117.534

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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