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	hartrees
Energy at 0K	-190.588324
Energy at 298.15K	-190.594277
HF Energy	-190.588324
Nuclear repulsion energy	117.186627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3581	3581	24.72
2	A'	3484	3484	1.03
3	A'	3420	3420	0.73
4	A'	3325	3325	15.77
5	A'	3230	3230	1.24
6	A'	1804	1804	53.80
7	A'	1638	1638	6.93
8	A'	1566	1566	1.22
9	A'	1523	1523	9.44
10	A'	1496	1496	4.75
11	A'	1301	1301	56.69
12	A'	1066	1066	5.89
13	A'	1018	1018	5.92
14	A'	872	872	0.73
15	A'	460	460	9.28
16	A'	392	392	1.71
17	A"	3383	3383	1.47
18	A"	1627	1627	3.47
19	A"	1128	1128	2.69
20	A"	784	784	31.76
21	A"	718	718	0.39
22	A"	537	537	71.11
23	A"	472	472	7.82
24	A"	93	93	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	-1.153	0.000
C2	0.000	0.103	0.000
C3	0.470	1.378	0.000
O4	-1.377	-0.256	0.000
H5	1.958	-0.860	0.000
H6	0.692	-1.775	0.896
H7	0.692	-1.775	-0.896
H8	1.548	1.582	0.000
H9	-0.206	2.245	0.000
H10	-1.844	0.668	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5413	2.5659	2.4410	1.1049	1.1087	1.1087	2.8124	3.5716	3.2873
C2	1.5413		1.3584	1.4234	2.1823	2.1928	2.1928	2.1406	2.1518	1.9283
C3	2.5659	1.3584		2.4662	2.6874	3.2847	3.2847	1.0968	1.0999	2.4199
O4	2.4410	1.4234	2.4662		3.3898	2.7189	2.7189	3.4546	2.7618	1.0355
H5	1.1049	2.1823	2.6874	3.3898		1.8005	1.8005	2.4763	3.7851	4.0976
H6	1.1087	2.1928	3.2847	2.7189	1.8005		1.7921	3.5779	4.2153	3.6335
H7	1.1087	2.1928	3.2847	2.7189	1.8005	1.7921		3.5779	4.2153	3.6335
H8	2.8124	2.1406	1.0968	3.4546	2.4763	3.5779	3.5779		1.8752	3.5122
H9	3.5716	2.1518	1.0999	2.7618	3.7851	4.2153	4.2153	1.8752		2.2730
H10	3.2873	1.9283	2.4199	1.0355	4.0976	3.6335	3.6335	3.5122	2.2730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.354	C1	C2	O4	110.779
C2	C1	H5	110.019	C2	C1	H6	110.618
C2	C1	H7	110.618	C2	C3	H8	120.979
C2	C3	H9	121.809	C2	O4	H10	102.140
C3	C2	O4	124.868	H5	C1	H6	108.847
H5	C1	H7	108.847	H6	C1	H7	107.832
H8	C3	H9	117.213

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	C	-0.220
2	C	0.074
3	C	-0.216
4	O	-0.206
5	H	0.083
6	H	0.083
7	H	0.083
8	H	0.068
9	H	0.055
10	H	0.195

	x	y	z	Total
	-0.246	0.414	0.000	0.482
CHELPG
AIM
ESP

	x	y	z
x	3.666	0.219	0.000
y	0.219	4.190	0.000
z	0.000	0.000	1.231

<r²>	82.654
(<r²>)^1/2	9.091

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

using model chemistry: B97D3/STO-3G

States and conformations

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