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	hartrees
Energy at 0K	-193.131296
Energy at 298.15K	-193.137610
HF Energy	-193.131296
Nuclear repulsion energy	119.404525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3633	17.11
2	A'	3166	3158	10.05
3	A'	3074	3066	5.51
4	A'	3059	3051	15.92
5	A'	2964	2956	20.61
6	A'	1652	1648	137.09
7	A'	1460	1457	9.45
8	A'	1418	1414	5.76
9	A'	1381	1378	16.49
10	A'	1312	1309	13.46
11	A'	1163	1160	132.79
12	A'	993	990	30.18
13	A'	947	945	30.81
14	A'	828	826	7.75
15	A'	472	470	17.46
16	A'	406	405	1.55
17	A"	3006	2999	14.78
18	A"	1442	1438	8.96
19	A"	1047	1044	0.03
20	A"	768	766	70.02
21	A"	698	697	2.14
22	A"	485	484	1.26
23	A"	435	434	105.91
24	A"	180	179	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.968	-1.052	0.000
C2	0.000	0.099	0.000
C3	0.331	1.402	0.000
O4	-1.308	-0.367	0.000
H5	2.002	-0.692	0.000
H6	0.812	-1.685	0.885
H7	0.812	-1.685	-0.885
H8	1.373	1.709	0.000
H9	-0.422	2.190	0.000
H10	-1.915	0.397	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5042	2.5349	2.3769	1.0948	1.0995	1.0995	2.7904	3.5276	3.2270
C2	1.5042		1.3440	1.3880	2.1529	2.1508	2.1508	2.1158	2.1332	1.9381
C3	2.5349	1.3440		2.4109	2.6787	3.2468	3.2468	1.0860	1.0904	2.4606
O4	2.3769	1.3880	2.4109		3.3259	2.6486	2.6486	3.3901	2.7059	0.9758
H5	1.0948	2.1529	2.6787	3.3259		1.7850	1.7850	2.4821	3.7660	4.0659
H6	1.0995	2.1508	3.2468	2.6486	1.7850		1.7706	3.5521	4.1621	3.5435
H7	1.0995	2.1508	3.2468	2.6486	1.7850	1.7706		3.5521	4.1621	3.5435
H8	2.7904	2.1158	1.0860	3.3901	2.4821	3.5521	3.5521		1.8580	3.5399
H9	3.5276	2.1332	1.0904	2.7059	3.7660	4.1621	4.1621	1.8580		2.3335
H10	3.2270	1.9381	2.4606	0.9758	4.0659	3.5435	3.5435	3.5399	2.3335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.656	C1	C2	O4	110.473
C2	C1	H5	110.878	C2	C1	H6	110.431
C2	C1	H7	110.431	C2	C3	H8	120.712
C2	C3	H9	122.056	C2	O4	H10	108.896
C3	C2	O4	123.871	H5	C1	H6	108.875
H5	C1	H7	108.875	H6	C1	H7	107.257
H8	C3	H9	117.232

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

using model chemistry: BLYP/TZVP

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	-0.390
2	C	0.109
3	C	-0.287
4	O	-0.287
5	H	0.125
6	H	0.132
7	H	0.132
8	H	0.113
9	H	0.089
10	H	0.264

	x	y	z	Total
	-0.057	0.594	0.000	0.596
CHELPG
AIM
ESP

	x	y	z
x	6.343	0.223	0.000
y	0.223	8.141	0.000
z	0.000	0.000	4.484

<r²>	81.939
(<r²>)^1/2	9.052

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

using model chemistry: BLYP/TZVP

States and conformations

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