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	hartrees
Energy at 0K	-192.846665
Energy at 298.15K	-192.853123
HF Energy	-192.846665
Nuclear repulsion energy	119.807069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3715	3551	13.78
2	A'	3307	3161	11.17
3	A'	3204	3062	4.86
4	A'	3194	3053	12.79
5	A'	3077	2941	14.82
6	A'	1762	1684	120.62
7	A'	1535	1467	12.92
8	A'	1494	1428	2.67
9	A'	1462	1397	28.44
10	A'	1410	1348	11.76
11	A'	1207	1154	163.17
12	A'	1048	1002	30.20
13	A'	1001	957	16.74
14	A'	881	842	11.30
15	A'	479	458	20.96
16	A'	413	395	2.47
17	A"	3150	3011	12.66
18	A"	1517	1450	11.65
19	A"	1118	1069	6.32
20	A"	878	839	102.84
21	A"	732	699	7.70
22	A"	512	489	1.90
23	A"	465	445	167.04
24	A"	173	165	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.018	-0.990	0.000
C2	0.000	0.100	0.000
C3	0.257	1.414	0.000
O4	-1.280	-0.438	0.000
H5	2.030	-0.581	0.000
H6	0.891	-1.628	0.881
H7	0.891	-1.628	-0.881
H8	1.276	1.776	0.000
H9	-0.532	2.161	0.000
H10	-1.963	0.256	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4909	2.5210	2.3630	1.0913	1.0955	1.0955	2.7779	3.5107	3.2305
C2	1.4909		1.3388	1.3884	2.1408	2.1341	2.1341	2.1068	2.1282	1.9691
C3	2.5210	1.3388		2.4064	2.6687	3.2294	3.2294	1.0818	1.0860	2.5035
O4	2.3630	1.3884	2.4064		3.3127	2.6275	2.6275	3.3818	2.7043	0.9738
H5	1.0913	2.1408	2.6687	3.3127		1.7804	1.7804	2.4747	3.7519	4.0794
H6	1.0955	2.1341	3.2294	2.6275	1.7804		1.7629	3.5372	4.1413	3.5311
H7	1.0955	2.1341	3.2294	2.6275	1.7804	1.7629		3.5372	4.1413	3.5311
H8	2.7779	2.1068	1.0818	3.3818	2.4747	3.5372	3.5372		1.8482	3.5780
H9	3.5107	2.1282	1.0860	2.7043	3.7519	4.1413	4.1413	1.8482		2.3824
H10	3.2305	1.9691	2.5035	0.9738	4.0794	3.5311	3.5311	3.5780	2.3824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.891	C1	C2	O4	110.254
C2	C1	H5	111.057	C2	C1	H6	110.266
C2	C1	H7	110.266	C2	C3	H8	120.636
C2	C3	H9	122.387	C2	O4	H10	111.738
C3	C2	O4	123.855	H5	C1	H6	109.006
H5	C1	H7	109.006	H6	C1	H7	107.145
H8	C3	H9	116.976

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

using model chemistry: PBE1PBE/6-31G

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	-0.527
2	C	0.328
3	C	-0.420
4	O	-0.634
5	H	0.176
6	H	0.195
7	H	0.195
8	H	0.159
9	H	0.141
10	H	0.385

	x	y	z	Total
	-0.041	0.873	0.000	0.874
CHELPG
AIM
ESP

	x	y	z
x	5.355	0.155	0.000
y	0.155	6.869	0.000
z	0.000	0.000	2.826

<r²>	80.876
(<r²>)^1/2	8.993

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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