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	hartrees
Energy at 0K	-191.841192
Energy at 298.15K	-191.847643
HF Energy	-191.841192
Nuclear repulsion energy	119.776149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3427	7.53
2	A'	3291	3161	7.02
3	A'	3193	3066	4.22
4	A'	3187	3060	8.55
5	A'	3077	2956	10.10
6	A'	1745	1676	116.26
7	A'	1552	1491	13.73
8	A'	1501	1441	10.30
9	A'	1464	1406	25.65
10	A'	1433	1376	2.48
11	A'	1205	1157	149.27
12	A'	1052	1010	26.51
13	A'	1005	966	27.04
14	A'	864	830	5.70
15	A'	473	454	18.35
16	A'	408	392	3.71
17	A"	3137	3013	10.01
18	A"	1534	1473	10.50
19	A"	1124	1080	8.95
20	A"	876	842	112.65
21	A"	733	704	6.63
22	A"	519	499	7.43
23	A"	461	443	141.87
24	A"	167	161	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	-1.101	0.000
C2	0.000	0.103	0.000
C3	0.438	1.363	0.000
O4	-1.331	-0.283	0.000
H5	1.944	-0.808	0.000
H6	0.684	-1.715	0.884
H7	0.684	-1.715	-0.884
H8	1.499	1.574	0.000
H9	-0.237	2.214	0.000
H10	-1.912	0.519	0.000

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4986	2.5058	2.3686	1.0917	1.0963	1.0963	2.7430	3.5019	3.2382
C2	1.4986		1.3343	1.3855	2.1468	2.1343	2.1343	2.1002	2.1240	1.9563
C3	2.5058	1.3343		2.4164	2.6422	3.2124	3.2124	1.0815	1.0860	2.4971
O4	2.3686	1.3855	2.4164		3.3163	2.6250	2.6250	3.3846	2.7258	0.9902
H5	1.0917	2.1468	2.6422	3.3163		1.7866	1.7866	2.4232	3.7266	4.0774
H6	1.0963	2.1343	3.2124	2.6250	1.7866		1.7675	3.5023	4.1313	3.5369
H7	1.0963	2.1343	3.2124	2.6250	1.7866	1.7675		3.5023	4.1313	3.5369
H8	2.7430	2.1002	1.0815	3.3846	2.4232	3.5023	3.5023		1.8502	3.5702
H9	3.5019	2.1240	1.0860	2.7258	3.7266	4.1313	4.1313	1.8502		2.3827
H10	3.2382	1.9563	2.4971	0.9902	4.0774	3.5369	3.5369	3.5702	2.3827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.284	C1	C2	O4	110.360
C2	C1	H5	110.969	C2	C1	H6	109.699
C2	C1	H7	109.699	C2	C3	H8	120.413
C2	C3	H9	122.375	C2	O4	H10	109.751
C3	C2	O4	125.355	H5	C1	H6	109.484
H5	C1	H7	109.484	H6	C1	H7	107.435
H8	C3	H9	117.212

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

using model chemistry: PBE1PBE/3-21G

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	-0.666
2	C	0.271
3	C	-0.497
4	O	-0.594
5	H	0.226
6	H	0.244
7	H	0.244
8	H	0.210
9	H	0.193
10	H	0.368

	x	y	z	Total
	-0.136	0.721	0.000	0.734
CHELPG
AIM
ESP

	x	y	z
x	5.236	0.275	0.000
y	0.275	6.443	0.000
z	0.000	0.000	2.507

<r²>	80.739
(<r²>)^1/2	8.985

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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