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	hartrees
Energy at 0K	-193.009733
Energy at 298.15K	-193.016108
HF Energy	-192.799364
Nuclear repulsion energy	120.481551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3815	3641	31.52
2	A'	3279	3129	7.81
3	A'	3178	3033	3.89
4	A'	3168	3024	14.81
5	A'	3067	2928	16.65
6	A'	1722	1643	142.14
7	A'	1511	1442	9.73
8	A'	1471	1404	1.72
9	A'	1432	1367	28.62
10	A'	1368	1306	20.44
11	A'	1214	1158	141.49
12	A'	1034	987	34.99
13	A'	985	940	17.92
14	A'	866	827	7.23
15	A'	484	462	19.16
16	A'	415	396	1.40
17	A"	3127	2985	12.25
18	A"	1487	1419	8.96
19	A"	1082	1033	0.02
20	A"	759	725	76.61
21	A"	723	690	1.03
22	A"	484	462	1.76
23	A"	421	402	110.76
24	A"	180	171	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.929	-1.072	0.000
C2	0.000	0.097	0.000
C3	0.371	1.379	0.000
O4	-1.306	-0.322	0.000
H5	1.965	-0.742	0.000
H6	0.753	-1.692	0.880
H7	0.753	-1.692	-0.880
H8	1.415	1.645	0.000
H9	-0.353	2.183	0.000
H10	-1.883	0.450	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4930	2.5135	2.3573	1.0871	1.0908	1.0908	2.7602	3.4987	3.1979
C2	1.4930		1.3344	1.3714	2.1362	2.1309	2.1309	2.0976	2.1161	1.9163
C3	2.5135	1.3344		2.3883	2.6528	3.2169	3.2169	1.0780	1.0823	2.4379
O4	2.3573	1.3714	2.3883		3.2974	2.6247	2.6247	3.3578	2.6804	0.9644
H5	1.0871	2.1362	2.6528	3.2974		1.7735	1.7735	2.4493	3.7321	4.0285
H6	1.0908	2.1309	3.2169	2.6247	1.7735		1.7603	3.5140	4.1248	3.5090
H7	1.0908	2.1309	3.2169	2.6247	1.7735	1.7603		3.5140	4.1248	3.5090
H8	2.7602	2.0976	1.0780	3.3578	2.4493	3.5140	3.5140		1.8486	3.5085
H9	3.4987	2.1161	1.0823	2.6804	3.7321	4.1248	4.1248	1.8486		2.3120
H10	3.1979	1.9163	2.4379	0.9644	4.0285	3.5090	3.5090	3.5085	2.3120

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.392	C1	C2	O4	110.691
C2	C1	H5	110.796	C2	C1	H6	110.145
C2	C1	H7	110.145	C2	C3	H8	120.436
C2	C3	H9	121.889	C2	O4	H10	109.004
C3	C2	O4	123.917	H5	C1	H6	109.049
H5	C1	H7	109.049	H6	C1	H7	107.587
H8	C3	H9	117.675

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

using model chemistry: B2PLYP/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	-0.376
2	C	0.137
3	C	-0.308
4	O	-0.301
5	H	0.120
6	H	0.127
7	H	0.127
8	H	0.115
9	H	0.089
10	H	0.270

	x	y	z	Total
	0.004	0.663	0.000	0.663
CHELPG
AIM
ESP

	x	y	z
x	5.931	0.330	0.000
y	0.330	7.668	0.000
z	0.000	0.000	4.314

<r²>	80.660
(<r²>)^1/2	8.981

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

using model chemistry: B2PLYP/TZVP

States and conformations

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