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	hartrees
Energy at 0K	-35.554701
Energy at 298.15K	-35.561318
HF Energy	-35.554701
Nuclear repulsion energy	67.505280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4043	3689	33.74
2	A'	3401	3103	22.97
3	A'	3288	3000	4.89
4	A'	3279	2992	31.95
5	A'	3167	2890	28.77
6	A'	1826	1666	175.41
7	A'	1629	1486	14.94
8	A'	1586	1447	2.06
9	A'	1554	1418	25.28
10	A'	1458	1330	34.08
11	A'	1277	1165	165.90
12	A'	1119	1021	45.38
13	A'	1058	965	25.58
14	A'	897	819	13.97
15	A'	499	455	23.67
16	A'	427	390	2.79
17	A"	3249	2965	29.62
18	A"	1613	1472	10.33
19	A"	1193	1088	1.87
20	A"	988	902	122.89
21	A"	781	713	5.89
22	A"	532	486	2.76
23	A"	426	389	188.34
24	A"	187	170	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.071	-0.953	0.000
C2	0.000	0.105	0.000
C3	0.186	1.431	0.000
O4	-1.261	-0.490	0.000
H5	2.057	-0.506	0.000
H6	0.966	-1.585	0.876
H7	0.966	-1.585	-0.876
H8	1.178	1.841	0.000
H9	-0.637	2.125	0.000
H10	-1.986	0.129	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5054	2.5423	2.3781	1.0826	1.0854	1.0854	2.7953	3.5200	3.2427
C2	1.5054		1.3387	1.3944	2.1458	2.1346	2.1346	2.0975	2.1182	1.9860
C3	2.5423	1.3387		2.4048	2.6922	3.2354	3.2354	1.0728	1.0770	2.5325
O4	2.3781	1.3944	2.4048		3.3185	2.6325	2.6325	3.3733	2.6883	0.9525
H5	1.0826	2.1458	2.6922	3.3185		1.7669	1.7669	2.5055	3.7653	4.0924
H6	1.0854	2.1346	3.2354	2.6325	1.7669		1.7524	3.5419	4.1353	3.5241
H7	1.0854	2.1346	3.2354	2.6325	1.7669	1.7524		3.5419	4.1353	3.5241
H8	2.7953	2.0975	1.0728	3.3733	2.5055	3.5419	3.5419		1.8367	3.5971
H9	3.5200	2.1182	1.0770	2.6883	3.7653	4.1353	4.1353	1.8367		2.4095
H10	3.2427	1.9860	2.5325	0.9525	4.0924	3.5241	3.5241	3.5971	2.4095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.631	C1	C2	O4	110.130
C2	C1	H5	110.966	C2	C1	H6	109.897
C2	C1	H7	109.897	C2	C3	H8	120.471
C2	C3	H9	122.150	C2	O4	H10	114.285
C3	C2	O4	123.240	H5	C1	H6	109.178
H5	C1	H7	109.178	H6	C1	H7	107.656
H8	C3	H9	117.379

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

using model chemistry: HF/CEP-121G

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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Number	Element	Mulliken
1	C	-0.583
2	C	0.495
3	C	-0.550
4	O	-0.556
5	H	0.162
6	H	0.172
7	H	0.172
8	H	0.170
9	H	0.134
10	H	0.384

	x	y	z
x	5.170	0.139	0.000
y	0.139	7.380	0.000
z	0.000	0.000	3.595

<r²>	69.766
(<r²>)^1/2	8.353

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

using model chemistry: HF/CEP-121G

States and conformations

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