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	hartrees
Energy at 0K	-193.014215
Energy at 298.15K	-193.008389
HF Energy	-193.150476
Nuclear repulsion energy	120.423196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3671	23.02
2	A'	3252	3138	8.80
3	A'	3155	3044	4.82
4	A'	3145	3035	14.26
5	A'	3039	2932	18.14
6	A'	1730	1670	134.88
7	A'	1492	1440	5.00
8	A'	1456	1405	3.10
9	A'	1415	1365	28.01
10	A'	1374	1326	6.13
11	A'	1210	1168	140.18
12	A'	1023	987	31.99
13	A'	985	950	9.80
14	A'	865	835	3.56
15	A'	481	464	17.87
16	A'	406	392	1.38
17	A"	3092	2984	14.47
18	A"	1472	1420	6.02
19	A"	1074	1036	0.88
20	A"	812	783	58.48
21	A"	732	706	1.04
22	A"	512	494	1.36
23	A"	448	432	99.90
24	A"	180	173	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.884	-1.111	0.000
C2	0.000	0.098	0.000
C3	0.426	1.362	0.000
O4	-1.316	-0.267	0.000
H5	1.937	-0.826	0.000
H6	0.683	-1.730	0.881
H7	0.683	-1.730	-0.881
H8	1.484	1.589	0.000
H9	-0.262	2.202	0.000
H10	-1.859	0.530	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4981	2.5151	2.3572	1.0907	1.0955	1.0955	2.7650	3.5053	3.1966
C2	1.4981		1.3340	1.3662	2.1464	2.1416	2.1416	2.1029	2.1197	1.9085
C3	2.5151	1.3340		2.3858	2.6590	3.2259	3.2259	1.0812	1.0855	2.4323
O4	2.3572	1.3662	2.3858		3.3014	2.6298	2.6298	3.3591	2.6845	0.9640
H5	1.0907	2.1464	2.6590	3.3014		1.7797	1.7797	2.4565	3.7419	4.0311
H6	1.0955	2.1416	3.2259	2.6298	1.7797		1.7615	3.5259	4.1389	3.5138
H7	1.0955	2.1416	3.2259	2.6298	1.7797	1.7615		3.5259	4.1389	3.5138
H8	2.7650	2.1029	1.0812	3.3591	2.4565	3.5259	3.5259		1.8501	3.5064
H9	3.5053	2.1197	1.0855	2.6845	3.7419	4.1389	4.1389	1.8501		2.3122
H10	3.1966	1.9085	2.4323	0.9640	4.0311	3.5138	3.5138	3.5064	2.3122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.157	C1	C2	O4	110.494
C2	C1	H5	111.017	C2	C1	H6	110.249
C2	C1	H7	110.249	C2	C3	H8	120.861
C2	C3	H9	122.002	C2	O4	H10	109.169
C3	C2	O4	124.349	H5	C1	H6	109.041
H5	C1	H7	109.041	H6	C1	H7	107.151
H8	C3	H9	117.136

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

using model chemistry: G4

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	-0.439
2	C	0.437
3	C	-0.461
4	O	-0.423
5	H	0.128
6	H	0.135
7	H	0.135
8	H	0.107
9	H	0.085
10	H	0.295

	x	y	z	Total
	-0.135	0.481	0.000	0.499
CHELPG
AIM
ESP

<r²>	80.197
(<r²>)^1/2	8.955

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

using model chemistry: G4

States and conformations

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